Chemical ID: 5920178

CCC(C)N(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)N(C)C)C(=O)c4ccccc4C
Chemical ID:
5920178
Name [?]:
N-[[(4-dimethylaminophenyl)methyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]-2-methyl-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)N(C)C)C(=O)c4ccccc4C
InChi [?]:
InChI=1/C33H40N4O2/c1-6-25(3)37(33(39)29-12-8-7-11-24(29)2)23-32(38)36(22-26-15-17-28(18-16-26)35(4)5)20-19-27-21-34-31-14-10-9-13-30(27)31/h7-18,21,25,34H,6,19-20,22-23H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,39,4,29,30,2,36,35,18,19,37,34,17,20,23,27,24,26,11,10,13,21,6,38,3,22,12,25,33,16,15,7,31,14,28,9,5,8,32/E:(4,5)(15,16)(17,18)/rA:39cCCCCNCCONCCCCNCCCCCCCCCCCCCNCCCOCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s9;s21;s22;d23;s24;d25;d22s26;s25;s28;s28;s5;d31;s31;s33;d34;s35;d36;d33s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C33H40N4O2
All Atoms:39
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:15.1354
Area:781.162
Solvation:-4.39363
Coulombic:-54.0435
Bond Count [?]
All:42
Single:30
Double:12
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:524.696
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.42
LogP (Chemaxon):6.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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