2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid

C28H31N3O5S — CID 153402160

IUPAC2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CCC3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C28H31N3O5S/c1-36-25-16-21(28(32)33)14-22-26(25)30(11-8-18-9-12-37(34,35)13-10-18)27(29-22)24-15-20-4-2-3-5-23(20)31(24)17-19-6-7-19/h2-5,14-16,18-19H,6-13,17H2,1H3,(H,32,33)
InChIKeyDLRKRZPWHBTZBN-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.99
Rot. Bonds8

About 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid

2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid (PubChem CID 153402160) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid
PubChem CID153402160
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CCC3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C28H31N3O5S/c1-36-25-16-21(28(32)33)14-22-26(25)30(11-8-18-9-12-37(34,35)13-10-18)27(29-22)24-15-20-4-2-3-5-23(20)31(24)17-19-6-7-19/h2-5,14-16,18-19H,6-13,17H2,1H3,(H,32,33)
InChIKeyDLRKRZPWHBTZBN-UHFFFAOYSA-N
XLogP4.99
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017209
2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340186
[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
CID 146346067
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017508
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
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
3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid
CID 166017283
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylic acid
CID 146346140
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
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(2-methylpyrazol-3-yl)methyl]benzimidazol-5-yl]methanone
CID 166017450

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid (CID 153402160) is 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CCC3CCS(=O)(=O)CC3)c12.
What is the InChIKey of 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid?
The InChIKey is DLRKRZPWHBTZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-36-25-16-21(28(32)33)14-22-26(25)30(11-8-18-9-12-37(34,35)13-10-18)27(29-22)24-15-20-4-2-3-5-23(20)31(24)17-19-6-7-19/h2-5,14-16,18-19H,6-13,17H2,1H3,(H,32,33).
What are the key properties of 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid?
2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid has a molecular weight of 521.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid is sourced from PubChem (CID 153402160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).