2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid

C22H21N3O3 — CID 86340186

IUPAC2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C22H21N3O3/c1-24-20-16(9-15(22(26)27)11-19(20)28-2)23-21(24)18-10-14-5-3-4-6-17(14)25(18)12-13-7-8-13/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,26,27)
InChIKeyNXFFGNWTWZTNLX-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.31
Rot. Bonds5

About 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid

2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 86340186) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
PubChem CID86340186
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C22H21N3O3/c1-24-20-16(9-15(22(26)27)11-19(20)28-2)23-21(24)18-10-14-5-3-4-6-17(14)25(18)12-13-7-8-13/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,26,27)
InChIKeyNXFFGNWTWZTNLX-UHFFFAOYSA-N
XLogP4.31
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid
CID 153402160
2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 146939536
2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 164554411
[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
[1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703171
2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane
CID 164554195
9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid
CID 138502963
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017508

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid (CID 86340186) is 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12.
What is the InChIKey of 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is NXFFGNWTWZTNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-24-20-16(9-15(22(26)27)11-19(20)28-2)23-21(24)18-10-14-5-3-4-6-17(14)25(18)12-13-7-8-13/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid?
2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 86340186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).