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Chemical ID: 4512991

COc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCc4c[nH]c5c4cccc5

Chemical ID:

4512991

Name [?]:

3-[3-[4-[(4-methoxyphenyl)-phenyl-methyl]piperazin-1-yl]propyl]-1H-indole

SMILES [?]:

COc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCc4c[nH]c5c4cccc5

InChi [?]:

InChI=1/C29H33N3O/c1-33-26-15-13-24(14-16-26)29(23-8-3-2-4-9-23)32-20-18-31(19-21-32)17-7-10-25-22-30-28-12-6-5-11-27(25)28/h2-6,8-9,11-16,22,29-30H,7,10,17-21H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,12,14,31,32,23,11,15,24,30,33,5,7,4,8,22,18,20,17,21,26,10,6,25,3,29,28,9,27,19,16,2/E:(3,4)(8,9)(13,14)(15,16)(18,19)(20,21)/rA:33cCOCCCCCCCCCCCCCNCCNCCCCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s9;s16;s17;s18;s19;s16s20;s19;s22;s23;s24;d25;s26;s27;s25s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₃N₃O
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.7205
Area:	703.687
Solvation:	-3.8717
Coulombic:	-32.0067

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.592
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.2
LogP (Chemaxon):	6.16

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