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

C30H25N7O2 — CID 177184507

IUPAC3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbaldehyde
SMILESCc1ccc2c(-c3nc4cc(-c5cnn(C)c5)c(C=O)cc4n3-c3ccc4c(c3)n(C)c(=O)n4C)c[nH]c2c1
InChIInChI=1S/C30H25N7O2/c1-17-5-7-21-23(14-31-24(21)9-17)29-33-25-12-22(19-13-32-34(2)15-19)18(16-38)10-27(25)37(29)20-6-8-26-28(11-20)36(4)30(39)35(26)3/h5-16,31H,1-4H3
InChIKeyVVRZLHSCIWVMEZ-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.89
Rot. Bonds4

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

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbaldehyde (PubChem CID 177184507) has the molecular formula C30H25N7O2 and a molecular weight of 515.58 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-carbaldehyde.

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-carbaldehyde
PubChem CID177184507
Molecular FormulaC30H25N7O2
Molecular Weight515.58 g/mol
Exact Mass515.21
IUPAC Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbaldehyde
SMILESCc1ccc2c(-c3nc4cc(-c5cnn(C)c5)c(C=O)cc4n3-c3ccc4c(c3)n(C)c(=O)n4C)c[nH]c2c1
InChIInChI=1S/C30H25N7O2/c1-17-5-7-21-23(14-31-24(21)9-17)29-33-25-12-22(19-13-32-34(2)15-19)18(16-38)10-27(25)37(29)20-6-8-26-28(11-20)36(4)30(39)35(26)3/h5-16,31H,1-4H3
InChIKeyVVRZLHSCIWVMEZ-UHFFFAOYSA-N
XLogP4.89
TPSA95.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
1,3-dimethyl-5-[2-(6-methyl-1H-indol-3-yl)-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]benzimidazol-2-one
CID 177185245
5-[4-(dimethylamino)-2-(6-methyl-1H-indol-3-yl)imidazo[4,5-c]pyridin-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 177185213
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid
CID 177184522
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methyl-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)benzimidazole-5-sulfonamide
CID 177185201
2-(5-chloro-1H-indol-3-yl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-methylbenzimidazole-5-sulfonamide
CID 177185248
4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1-methylpyrazol-4-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide
CID 177185075
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
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-fluorophenyl)-1,3-dimethylbenzimidazol-2-one
CID 177184737
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one
CID 177184912
N-[3-[2-(6-methyl-1H-indol-3-yl)-6-(methylsulfamoyl)benzimidazol-1-yl]phenyl]acetamide
CID 177185192
3-(1-methylpyrazol-4-yl)-1H-indole
CID 118064780

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-carbaldehyde?
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-carbaldehyde (CID 177184507) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbaldehyde.
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-carbaldehyde?
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-carbaldehyde is Cc1ccc2c(-c3nc4cc(-c5cnn(C)c5)c(C=O)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-carbaldehyde?
The InChIKey is VVRZLHSCIWVMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O2/c1-17-5-7-21-23(14-31-24(21)9-17)29-33-25-12-22(19-13-32-34(2)15-19)18(16-38)10-27(25)37(29)20-6-8-26-28(11-20)36(4)30(39)35(26)3/h5-16,31H,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-carbaldehyde?
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbaldehyde has a molecular weight of 515.58 g/mol, XLogP of 4.89, 4 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-carbaldehyde is sourced from PubChem (CID 177184507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).