3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide

C38H40FN5O3 — CID 88976469

IUPAC3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
SMILESCCOc1cc2c(cc1/C=C/C(C)=O)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC1)n2C
InChIInChI=1S/C38H40FN5O3/c1-5-47-33-21-32-30(19-25(33)12-11-23(2)45)41-37(44(32)4)38(17-8-18-38)42-36(46)26-13-15-28-31(20-26)43(3)35(29-16-14-27(39)22-40-29)34(28)24-9-6-7-10-24/h11-16,19-22,24H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+
InChIKeyVMYLHSOGLKWSMA-VAWYXSNFSA-N
MW633.77 g/mol
LogP7.73
Rot. Bonds9

About 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide

3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide (PubChem CID 88976469) has the molecular formula C38H40FN5O3 and a molecular weight of 633.77 g/mol. Its IUPAC name is 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
PubChem CID88976469
Molecular FormulaC38H40FN5O3
Molecular Weight633.77 g/mol
Exact Mass633.31
IUPAC Name3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
SMILESCCOc1cc2c(cc1/C=C/C(C)=O)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC1)n2C
InChIInChI=1S/C38H40FN5O3/c1-5-47-33-21-32-30(19-25(33)12-11-23(2)45)41-37(44(32)4)38(17-8-18-38)42-36(46)26-13-15-28-31(20-26)43(3)35(29-16-14-27(39)22-40-29)34(28)24-9-6-7-10-24/h11-16,19-22,24H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+
InChIKeyVMYLHSOGLKWSMA-VAWYXSNFSA-N
XLogP7.73
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Methoxy-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10790411
(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
(4R)-4-[(1R)-1-[7-(3H-benzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241913
(4R)-4-[(1R)-1-[7-(1-methylbenzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241946
(4R)-4-[(1R)-1-[7-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241955
(4R)-4-[(1R)-1-[7-(1,2-dimethylbenzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241974
(4R)-4-[(1R)-1-[7-(2-methyl-3H-benzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241981
(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 11643037
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 11650173
1-(2-(5-(3-fluorophenoxy)-2-(pyridin-2-yl)-1H-benzo[d]imidazol-6-yl)pyrrolidin-1-yl)ethanone
CID 45267725
(E)-3-[4-[[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 118720679

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
The IUPAC name of 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide (CID 88976469) is 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide.
What is the SMILES notation for 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
The canonical SMILES for 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide is CCOc1cc2c(cc1/C=C/C(C)=O)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC1)n2C.
What is the InChIKey of 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
The InChIKey is VMYLHSOGLKWSMA-VAWYXSNFSA-N. The full InChI is InChI=1S/C38H40FN5O3/c1-5-47-33-21-32-30(19-25(33)12-11-23(2)45)41-37(44(32)4)38(17-8-18-38)42-36(46)26-13-15-28-31(20-26)43(3)35(29-16-14-27(39)22-40-29)34(28)24-9-6-7-10-24/h11-16,19-22,24H,5-10,17-18H2,1-4H3,(H,42,46)/b12-11+.
What are the key properties of 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide is sourced from PubChem (CID 88976469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).