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Chemical ID: 6011304

CC(C)N(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccccc3)C(=O)c4ccc(c(c4)Cl)Cl

Chemical ID:

6011304

Name [?]:

N-[[benzyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]-3,4-dichloro-N-isopropyl-benzamide

SMILES [?]:

CC(C)N(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccccc3)C(=O)c4ccc(c(c4)Cl)Cl

InChi [?]:

InChI=1/C29H29Cl2N3O2/c1-20(2)34(29(36)22-12-13-25(30)26(31)16-22)19-28(35)33(18-21-8-4-3-5-9-21)15-14-23-17-32-27-11-7-6-10-24(23)27/h3-13,16-17,20,32H,14-15,18-19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,24,23,25,17,18,22,26,16,19,30,31,10,9,34,12,20,5,2,21,29,11,15,32,33,14,6,27,36,35,13,8,4,7,28/E:(1,2)(4,5)(8,9)/rA:36nCCCNCCONCCCCNCCCCCCCCCCCCCCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s8;s20;s21;d22;s23;d24;d21s25;s4;d27;s27;s29;d30;s31;d32;d29s33;s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉Cl₂N₃O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8559
Area:	709.054
Solvation:	-3.87042
Coulombic:	-48.3427

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	522.465
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.66
LogP (Chemaxon):	6.36

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value