2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide

C25H21ClN6O3S — CID 177185248

IUPAC2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4ccc(Cl)cc34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C25H21ClN6O3S/c1-27-36(34,35)16-6-8-20-22(12-16)32(15-5-9-21-23(11-15)31(3)25(33)30(21)2)24(29-20)18-13-28-19-7-4-14(26)10-17(18)19/h4-13,27-28H,1-3H3
InChIKeyQWEKIDKJYNZPRE-UHFFFAOYSA-N
MW521.00 g/mol
LogP3.93
Rot. Bonds4

About 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide

2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide (PubChem CID 177185248) has the molecular formula C25H21ClN6O3S and a molecular weight of 521.00 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
PubChem CID177185248
Molecular FormulaC25H21ClN6O3S
Molecular Weight521.00 g/mol
Exact Mass520.11
IUPAC Name2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2nc(-c3c[nH]c4ccc(Cl)cc34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1
InChIInChI=1S/C25H21ClN6O3S/c1-27-36(34,35)16-6-8-20-22(12-16)32(15-5-9-21-23(11-15)31(3)25(33)30(21)2)24(29-20)18-13-28-19-7-4-14(26)10-17(18)19/h4-13,27-28H,1-3H3
InChIKeyQWEKIDKJYNZPRE-UHFFFAOYSA-N
XLogP3.93
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide (CID 177185248) is 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide is CNS(=O)(=O)c1ccc2nc(-c3c[nH]c4ccc(Cl)cc34)n(-c3ccc4c(c3)n(C)c(=O)n4C)c2c1.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
The InChIKey is QWEKIDKJYNZPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3S/c1-27-36(34,35)16-6-8-20-22(12-16)32(15-5-9-21-23(11-15)31(3)25(33)30(21)2)24(29-20)18-13-28-19-7-4-14(26)10-17(18)19/h4-13,27-28H,1-3H3.
What are the key properties of 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide?
2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide has a molecular weight of 521.00 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 177185248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).