3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile

C30H24N8O — CID 177184636

IUPAC3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile
SMILESCc1ccc2c(-c3nc4cc(-c5cnn(C)c5)c(C#N)cc4n3-c3ccc4c(c3)n(C)c(=O)n4C)c[nH]c2c1
InChIInChI=1S/C30H24N8O/c1-17-5-7-21-23(15-32-24(21)9-17)29-34-25-12-22(19-14-33-35(2)16-19)18(13-31)10-27(25)38(29)20-6-8-26-28(11-20)37(4)30(39)36(26)3/h5-12,14-16,32H,1-4H3
InChIKeyGXXUABZLNXNEMV-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.94
Rot. Bonds3

About 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile (PubChem CID 177184636) has the molecular formula C30H24N8O and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile
PubChem CID177184636
Molecular FormulaC30H24N8O
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile
SMILESCc1ccc2c(-c3nc4cc(-c5cnn(C)c5)c(C#N)cc4n3-c3ccc4c(c3)n(C)c(=O)n4C)c[nH]c2c1
InChIInChI=1S/C30H24N8O/c1-17-5-7-21-23(15-32-24(21)9-17)29-34-25-12-22(19-14-33-35(2)16-19)18(13-31)10-27(25)38(29)20-6-8-26-28(11-20)37(4)30(39)36(26)3/h5-12,14-16,32H,1-4H3
InChIKeyGXXUABZLNXNEMV-UHFFFAOYSA-N
XLogP4.94
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11314018
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11393909
N-[3-[7-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-1-methylindol-5-yl]acetamide
CID 162643078
1-[3-((R)-1-Methyl-pyrrolidin-2-ylmethyl)-1H-indol-5-yl]-1H-benzoimidazole-5-carbonitrile
CID 9950538
Indazole-benzimidazole, 22
CID 135928488
Indazole-benzimidazole, 24
CID 135928490
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-(2-(2H-1,2,3-triazol-2-yl)ethylamino)pyridin-2(1H)-one
CID 135681579
5-Cyano-1-[3-(N-methylpyrrolidin-3-yl)indol-5-yl]-1H-benzimidazole
CID 44317162
N-[3-(5-{1-[1-(cyanomethyl)-2,2,2-trifluoroethyl]-1H-pyrazol-4-yl}-1H-benzimidazol-1-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57386925
US10213427, Example 26
CID 57387175
N-[3-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-5-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 89501391
N-[(S)-(1-methylimidazol-2-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 134497841

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 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) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile is Cc1ccc2c(-c3nc4cc(-c5cnn(C)c5)c(C#N)cc4n3-c3ccc4c(c3)n(C)c(=O)n4C)c[nH]c2c1.
What is the InChIKey of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile?
The InChIKey is GXXUABZLNXNEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N8O/c1-17-5-7-21-23(15-32-24(21)9-17)29-34-25-12-22(19-14-33-35(2)16-19)18(13-31)10-27(25)38(29)20-6-8-26-28(11-20)37(4)30(39)36(26)3/h5-12,14-16,32H,1-4H3.
What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile?
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile has a molecular weight of 512.58 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 177184636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).