2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate

C41H38N8O4 — CID 157412531

IUPAC2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H20N4O2.C20H18N4O2/c1-24-17-8-7-15(21(26)27-2)10-16(17)23-20(24)18-11-14-4-3-9-22-19(14)25(18)12-13-5-6-13;1-23-16-7-6-14(20(25)26)9-15(16)22-19(23)17-10-13-3-2-8-21-18(13)24(17)11-12-4-5-12/h3-4,7-11,13H,5-6,12H2,1-2H3;2-3,6-10,12H,4-5,11H2,1H3,(H,25,26)
InChIKeyBOLKVCQPTURWLL-UHFFFAOYSA-N
MW706.81 g/mol
LogP7.48
Rot. Bonds8

About 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate (PubChem CID 157412531) has the molecular formula C41H38N8O4 and a molecular weight of 706.81 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate
PubChem CID157412531
Molecular FormulaC41H38N8O4
Molecular Weight706.81 g/mol
Exact Mass706.30
IUPAC Name2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H20N4O2.C20H18N4O2/c1-24-17-8-7-15(21(26)27-2)10-16(17)23-20(24)18-11-14-4-3-9-22-19(14)25(18)12-13-5-6-13;1-23-16-7-6-14(20(25)26)9-15(16)22-19(23)17-10-13-3-2-8-21-18(13)24(17)11-12-4-5-12/h3-4,7-11,13H,5-6,12H2,1-2H3;2-3,6-10,12H,4-5,11H2,1H3,(H,25,26)
InChIKeyBOLKVCQPTURWLL-UHFFFAOYSA-N
XLogP7.48
TPSA134.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-carboxylic acid
CID 491114
1-Cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carboxylic acid
CID 491117
US10781185, Example 88
CID 68063132
Methyl 1-benzyl-2-[2-(2-pyridyl)ethyl]benzimidazole-5-carboxylate
CID 46913123
1-(2-Methylcyclohexyl)-2-(2-pyridyl)benzimidazole-5-carboxylic acid
CID 491094
1-(1-Ethylpropyl)-2-(2-pyridyl)benzimidazole-5-carboxylic acid
CID 513898
1-Phenyl-2-(2-pyridyl)benzimidazole-5-carboxylic acid
CID 513902
1-Cyclohexyl-2-(3-pyridyl)benzimidazole-5-carboxylic acid
CID 513909
1-Cyclohexyl-2-(4-pyridyl)benzimidazole-5-carboxylic acid
CID 513910
1-(Cyclopropylmethyl)-2-(9-ethyl-9H-beta-carbolin-6-yl)-1H-benzimidazole-5-carboxylic acid
CID 90202484

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate (CID 157412531) is 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cc3cccnc3n1CC1CC1)n2C.Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate?
The InChIKey is BOLKVCQPTURWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C20H18N4O2/c1-24-17-8-7-15(21(26)27-2)10-16(17)23-20(24)18-11-14-4-3-9-22-19(14)25(18)12-13-5-6-13;1-23-16-7-6-14(20(25)26)9-15(16)22-19(23)17-10-13-3-2-8-21-18(13)24(17)11-12-4-5-12/h3-4,7-11,13H,5-6,12H2,1-2H3;2-3,6-10,12H,4-5,11H2,1H3,(H,25,26).
What are the key properties of 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate?
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 706.81 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 157412531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).