ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6018434

Cn1cc(c2c1cccc2)C(Cc3ccccc3)CC(=O)N4CCN(CC4)Cc5ccc6c(c5)OCO6

Chemical ID:

6018434

Name [?]:

1-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-4-phenyl-butan-1-one

SMILES [?]:

Cn1cc(c2c1cccc2)C(Cc3ccccc3)CC(=O)N4CCN(CC4)Cc5ccc6c(c5)OCO6

InChi [?]:

InChI=1/C31H33N3O3/c1-32-21-27(26-9-5-6-10-28(26)32)25(17-23-7-3-2-4-8-23)19-31(35)34-15-13-33(14-16-34)20-24-11-12-29-30(18-24)37-22-36-29/h2-12,18,21,25H,13-17,19-20,22H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,9,8,14,18,10,7,30,31,24,26,23,27,12,34,19,28,3,36,13,29,11,5,4,6,32,33,20,2,25,22,21,37,35/E:(3,4)(7,8)(13,14)(15,16)/rA:37cCNCCCCCCCCCCCCCCCCCCONCCNCCCCCCCCCOCO/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s4;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;s29;d30;s31;d32;d29s33;s33;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₃N₃O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.313
Area:	742.126
Solvation:	-5.24014
Coulombic:	-44.9188

Bond Count [?]

All:	42
Single:	31
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	495.612
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.98
LogP (Chemaxon):	5.56

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value