1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one

C29H28N6O4S — CID 177185245

IUPAC1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one
SMILESCc1ccc2c(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4n3-c3ccc4c(c3)n(C)c(=O)n4C)c[nH]c2c1
InChIInChI=1S/C29H28N6O4S/c1-18-4-7-21-22(17-30-24(21)14-18)28-31-23-8-6-20(40(37,38)34-10-12-39-13-11-34)16-26(23)35(28)19-5-9-25-27(15-19)33(3)29(36)32(25)2/h4-9,14-17,30H,10-13H2,1-3H3
InChIKeyQCVPKGAUSDJMQI-UHFFFAOYSA-N
MW556.65 g/mol
LogP3.69
Rot. Bonds4

About 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one

1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one (PubChem CID 177185245) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one
PubChem CID177185245
Molecular FormulaC29H28N6O4S
Molecular Weight556.65 g/mol
Exact Mass556.19
IUPAC Name1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one
SMILESCc1ccc2c(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4n3-c3ccc4c(c3)n(C)c(=O)n4C)c[nH]c2c1
InChIInChI=1S/C29H28N6O4S/c1-18-4-7-21-22(17-30-24(21)14-18)28-31-23-8-6-20(40(37,38)34-10-12-39-13-11-34)16-26(23)35(28)19-5-9-25-27(15-19)33(3)29(36)32(25)2/h4-9,14-17,30H,10-13H2,1-3H3
InChIKeyQCVPKGAUSDJMQI-UHFFFAOYSA-N
XLogP3.69
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide
CID 177185335
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbaldehyde
CID 177184507
2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
CID 177185248
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)benzimidazole-5-sulfonamide
CID 177185201
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile
CID 177184636
5-[4-(dimethylamino)-2-(6-methyl-1H-indol-3-yl)imidazo[4,5-c]pyridin-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 177185213
N-[3-[2-(6-methyl-1H-indol-3-yl)-6-(methylsulfamoyl)benzimidazol-1-yl]phenyl]acetamide
CID 177185192
4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 103597241
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 35141963
N-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(methylsulfamoyl)benzimidazol-2-yl]-3-methylphenyl]acetamide
CID 177185166
5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 53000984
3,5-dimethyl-8-morpholin-4-ylsulfonylbenzo[b][1,4]benzoxazepin-6-one
CID 26435664

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one (CID 177185245) is 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one is Cc1ccc2c(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4n3-c3ccc4c(c3)n(C)c(=O)n4C)c[nH]c2c1.
What is the InChIKey of 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one?
The InChIKey is QCVPKGAUSDJMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S/c1-18-4-7-21-22(17-30-24(21)14-18)28-31-23-8-6-20(40(37,38)34-10-12-39-13-11-34)16-26(23)35(28)19-5-9-25-27(15-19)33(3)29(36)32(25)2/h4-9,14-17,30H,10-13H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one?
1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one has a molecular weight of 556.65 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one is sourced from PubChem (CID 177185245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).