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Chemical ID: 6005693

COc1ccc(cc1)CN(CCc2c[nH]c3c2cccc3)C(=O)CN(C4CC4)C(=O)c5ccc(cc5)[N+](=O)[O-]

Chemical ID:

6005693

Name [?]:

N-cyclopropyl-N-[[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]carbamoyl]methyl]-4-nitro-benzamide

SMILES [?]:

COc1ccc(cc1)CN(CCc2c[nH]c3c2cccc3)C(=O)CN(C4CC4)C(=O)c5ccc(cc5)[N+](=O)[O-]

InChi [?]:

InChI=1/C30H30N4O5/c1-39-26-14-6-21(7-15-26)19-32(17-16-23-18-31-28-5-3-2-4-27(23)28)29(35)20-33(24-12-13-24)30(36)22-8-10-25(11-9-22)34(37)38/h2-11,14-15,18,24,31H,12-13,16-17,19-20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,20,18,21,5,7,32,36,33,35,27,28,4,8,12,11,14,9,24,6,31,13,26,34,3,17,16,22,29,15,10,25,37,23,30,38,39,2/E:(6,7)(8,9)(10,11)(12,13)(14,15)(37,38)/CRV:34.5/rA:39nCOCCCCCCCNCCCCNCCCCCCCOCNCCCCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;s15;s13s16;d17;s18;d19;d16s20;s10;d22;s22;s24;s25;s26;s26s27;s25;d29;s29;s31;d32;s33;d34;d31s35;s34;d37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₀N₄O₅
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	8.01546
Area:	760.21
Solvation:	-10.9898
Coulombic:	-63.6877

Bond Count [?]

All:	43
Single:	30
Double:	13
Rotors:	13
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	526.583
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.76
LogP (Chemaxon):	4.66

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