3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid

C37H39N5O4 — CID 123228579

IUPAC3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESCOc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(C=C(C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1
InChIInChI=1S/C37H39N5O4/c1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4/h10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45)
InChIKeyYMSBSCJKRMJLFC-UHFFFAOYSA-N
MW617.75 g/mol
LogP7.09
Rot. Bonds8

About 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid

3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid (PubChem CID 123228579) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
PubChem CID123228579
Molecular FormulaC37H39N5O4
Molecular Weight617.75 g/mol
Exact Mass617.30
IUPAC Name3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESCOc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(C=C(C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1
InChIInChI=1S/C37H39N5O4/c1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4/h10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45)
InChIKeyYMSBSCJKRMJLFC-UHFFFAOYSA-N
XLogP7.09
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid with MolForge

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Related Compounds

BI 207127
CID 56948249
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
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750
(E)-3-(4-(1-(2-(5-Chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-carboxamido)cyclobutane-1-carboxamido)-2-ethoxyphenyl)acrylic acid
CID 11607042
(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 58907350
methyl 2-hydroxy-3-[N-[4-[(2-imidazol-1-ylacetyl)-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135399795
methyl 3-[N-[6-[2-[(dimethylamino)methyl]-5-methylpyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 141475811
methyl 2-hydroxy-3-[N-[6-[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 141475823
methyl 2-hydroxy-3-[N-[6-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]-3-pyridinyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 141475831

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid (CID 123228579) is 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid is COc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(C=C(C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1.
What is the InChIKey of 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The InChIKey is YMSBSCJKRMJLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4/h10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45).
What are the key properties of 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 617.75 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 123228579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).