1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide

C30H27ClN6O — CID 147712717

IUPAC1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide
SMILESO=C(NCCc1cn(CCn2ccnc2)c2ccccc12)c1nc2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C30H27ClN6O/c31-24-10-11-26-28(18-24)37(19-22-6-2-1-3-7-22)29(34-26)30(38)33-13-12-23-20-36(17-16-35-15-14-32-21-35)27-9-5-4-8-25(23)27/h1-11,14-15,18,20-21H,12-13,16-17,19H2,(H,33,38)
InChIKeyGVAKNQWGZYUVAW-UHFFFAOYSA-N
MW523.04 g/mol
LogP5.56
Rot. Bonds9

About 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide

1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide (PubChem CID 147712717) has the molecular formula C30H27ClN6O and a molecular weight of 523.04 g/mol. Its IUPAC name is 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide
PubChem CID147712717
Molecular FormulaC30H27ClN6O
Molecular Weight523.04 g/mol
Exact Mass522.19
IUPAC Name1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide
SMILESO=C(NCCc1cn(CCn2ccnc2)c2ccccc12)c1nc2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C30H27ClN6O/c31-24-10-11-26-28(18-24)37(19-22-6-2-1-3-7-22)29(34-26)30(38)33-13-12-23-20-36(17-16-35-15-14-32-21-35)27-9-5-4-8-25(23)27/h1-11,14-15,18,20-21H,12-13,16-17,19H2,(H,33,38)
InChIKeyGVAKNQWGZYUVAW-UHFFFAOYSA-N
XLogP5.56
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide
CID 139771555
1-benzyl-3-(imidazol-1-ylmethyl)indole
CID 10062599
N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide
CID 19600385
6-chloro-2-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115471182
2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)quinoline-4-carboxamide
CID 17372668
2-(2,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-methylquinoline-4-carboxamide
CID 3682044
1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide
CID 139771552
6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide
CID 56730183
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
(E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126339698
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide?
The IUPAC name of 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide (CID 147712717) is 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide is O=C(NCCc1cn(CCn2ccnc2)c2ccccc12)c1nc2ccc(Cl)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide?
The InChIKey is GVAKNQWGZYUVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O/c31-24-10-11-26-28(18-24)37(19-22-6-2-1-3-7-22)29(34-26)30(38)33-13-12-23-20-36(17-16-35-15-14-32-21-35)27-9-5-4-8-25(23)27/h1-11,14-15,18,20-21H,12-13,16-17,19H2,(H,33,38).
What are the key properties of 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide?
1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide has a molecular weight of 523.04 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide is sourced from PubChem (CID 147712717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).