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Chemical ID: 5927376

Cn1cc(c2c1cccc2)C(CC(=O)N3CCN(CC3)Cc4ccccc4)c5ccc(cc5)F

Chemical ID:

5927376

Name [?]:

1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-propan-1-one

SMILES [?]:

Cn1cc(c2c1cccc2)C(CC(=O)N3CCN(CC3)Cc4ccccc4)c5ccc(cc5)F

InChi [?]:

InChI=1/C29H30FN3O/c1-31-21-27(25-9-5-6-10-28(25)31)26(23-11-13-24(30)14-12-23)19-29(34)33-17-15-32(16-18-33)20-22-7-3-2-4-8-22/h2-14,21,26H,15-20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,24,26,9,8,23,27,10,7,29,33,30,32,17,19,16,20,12,21,3,22,28,31,5,11,4,6,13,34,2,18,15,14/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:34cCNCCCCCCCCCCCONCCNCCCCCCCCCCCCCCCF/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s4;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s11;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀FN₃O
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7414
Area:	693.995
Solvation:	-4.60853
Coulombic:	-32.701

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	455.567
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.93
LogP (Chemaxon):	5.61

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value