5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate

C51H46N4O6 — CID 160747724

IUPAC5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)n(C)c(=O)n2-c1ccccc1.Cn1c(=O)n(-c2ccccc2)c2ccc(Cc3ccc(C4CC4)cc3C(=O)O)cc21
InChIInChI=1S/C26H24N2O3.C25H22N2O3/c1-27-24-15-17(8-13-23(24)28(26(27)30)21-6-4-3-5-7-21)14-20-12-11-19(18-9-10-18)16-22(20)25(29)31-2;1-26-23-14-16(7-12-22(23)27(25(26)30)20-5-3-2-4-6-20)13-19-11-10-18(17-8-9-17)15-21(19)24(28)29/h3-8,11-13,15-16,18H,9-10,14H2,1-2H3;2-7,10-12,14-15,17H,8-9,13H2,1H3,(H,28,29)
InChIKeyRWKDPABPYRQYMS-UHFFFAOYSA-N
MW810.95 g/mol
LogP9.08
Rot. Bonds10

About 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate

5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate (PubChem CID 160747724) has the molecular formula C51H46N4O6 and a molecular weight of 810.95 g/mol. Its IUPAC name is 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate.

Molecular Properties

Compound Name5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate
PubChem CID160747724
Molecular FormulaC51H46N4O6
Molecular Weight810.95 g/mol
Exact Mass810.34
IUPAC Name5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)n(C)c(=O)n2-c1ccccc1.Cn1c(=O)n(-c2ccccc2)c2ccc(Cc3ccc(C4CC4)cc3C(=O)O)cc21
InChIInChI=1S/C26H24N2O3.C25H22N2O3/c1-27-24-15-17(8-13-23(24)28(26(27)30)21-6-4-3-5-7-21)14-20-12-11-19(18-9-10-18)16-22(20)25(29)31-2;1-26-23-14-16(7-12-22(23)27(25(26)30)20-5-3-2-4-6-20)13-19-11-10-18(17-8-9-17)15-21(19)24(28)29/h3-8,11-13,15-16,18H,9-10,14H2,1-2H3;2-7,10-12,14-15,17H,8-9,13H2,1H3,(H,28,29)
InChIKeyRWKDPABPYRQYMS-UHFFFAOYSA-N
XLogP9.08
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate with MolForge

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Related Compounds

5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 161345289
methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)amino]benzoate
CID 90152586
5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate
CID 158615651
methyl 2-[(2-benzyl-1-oxo-3H-isoindol-5-yl)methyl]-5-cyclopropylbenzoate
CID 158130333
methyl 5-cyclopropyl-2-[(3-phenyl-1H-indol-5-yl)methyl]benzoate
CID 160691384
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
methyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-cyclopropyl-2-[[1-(4-methoxyphenyl)indol-5-yl]methyl]benzoate
CID 157162420
5-cyclopropyl-2-[[1-(cyclopropylmethyl)indol-5-yl]methyl]benzoic acid
CID 159831646
5-cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]benzoic acid
CID 58415876
2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylbenzoate
CID 159768492
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate?
The IUPAC name of 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate (CID 160747724) is 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate.
What is the SMILES notation for 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate?
The canonical SMILES for 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(c1)n(C)c(=O)n2-c1ccccc1.Cn1c(=O)n(-c2ccccc2)c2ccc(Cc3ccc(C4CC4)cc3C(=O)O)cc21.
What is the InChIKey of 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate?
The InChIKey is RWKDPABPYRQYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3.C25H22N2O3/c1-27-24-15-17(8-13-23(24)28(26(27)30)21-6-4-3-5-7-21)14-20-12-11-19(18-9-10-18)16-22(20)25(29)31-2;1-26-23-14-16(7-12-22(23)27(25(26)30)20-5-3-2-4-6-20)13-19-11-10-18(17-8-9-17)15-21(19)24(28)29/h3-8,11-13,15-16,18H,9-10,14H2,1-2H3;2-7,10-12,14-15,17H,8-9,13H2,1H3,(H,28,29).
What are the key properties of 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate?
5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate has a molecular weight of 810.95 g/mol, XLogP of 9.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(3-methyl-2-oxo-1-phenylbenzimidazol-5-yl)methyl]benzoate is sourced from PubChem (CID 160747724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).