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Chemical ID: 6011366

c1ccc(cc1)CN(CCc2c[nH]c3c2cccc3)C(=O)CN(C4CC4)C(=O)c5cccc(c5)Cl

Chemical ID:

6011366

Name [?]:

N-[[benzyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]-3-chloro-N-cyclopropyl-benzamide

SMILES [?]:

c1ccc(cc1)CN(CCc2c[nH]c3c2cccc3)C(=O)CN(C4CC4)C(=O)c5cccc(c5)Cl

InChi [?]:

InChI=1/C29H28ClN3O2/c30-24-10-6-9-22(17-24)29(35)33(25-13-14-25)20-28(34)32(19-21-7-2-1-3-8-21)16-15-23-18-31-27-12-5-4-11-26(23)27/h1-12,17-18,25,31H,13-16,19-20H2

InChi Info:

AuxInfo=1/0/N:1,2,6,17,18,31,3,5,30,32,16,19,25,26,10,9,34,12,7,22,4,29,11,33,24,15,14,20,27,35,13,8,23,21,28/E:(2,3)(7,8)(13,14)/rA:35nCCCCCCCNCCCCNCCCCCCCOCNCCCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s8;d20;s20;s22;s23;s24;s24s25;s23;d27;s27;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₈ClN₃O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6091
Area:	715.412
Solvation:	-4.27617
Coulombic:	-47.345

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	486.004
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.7
LogP (Chemaxon):	5.48

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

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

Chemical Mix	Source	External ID	Descriptor	Value