(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid

C35H35N5O3 — CID 11410564

IUPAC(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C35H35N5O3/c1-39-29-21-24(13-14-25(29)31(23-8-3-4-9-23)32(39)26-10-5-6-19-36-26)33(43)38-35(17-7-18-35)34-37-27-20-22(12-16-30(41)42)11-15-28(27)40(34)2/h5-6,10-16,19-21,23H,3-4,7-9,17-18H2,1-2H3,(H,38,43)(H,41,42)/b16-12+
InChIKeyGOGTVBULSJSZJV-FOWTUZBSSA-N
MW573.70 g/mol
LogP6.69
Rot. Bonds7

About (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid (PubChem CID 11410564) has the molecular formula C35H35N5O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid
PubChem CID11410564
Molecular FormulaC35H35N5O3
Molecular Weight573.70 g/mol
Exact Mass573.27
IUPAC Name(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C35H35N5O3/c1-39-29-21-24(13-14-25(29)31(23-8-3-4-9-23)32(39)26-10-5-6-19-36-26)33(43)38-35(17-7-18-35)34-37-27-20-22(12-16-30(41)42)11-15-28(27)40(34)2/h5-6,10-16,19-21,23H,3-4,7-9,17-18H2,1-2H3,(H,38,43)(H,41,42)/b16-12+
InChIKeyGOGTVBULSJSZJV-FOWTUZBSSA-N
XLogP6.69
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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BI 207127
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Bilb-1941
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(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
CID 166594726
Pomisartan
CID 3050407
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
(E)-3-[4-[[1-[(17-cyclohexyl-3,5,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),3,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 16072643
1-{1-[4-(2-Butyl-4-methyl-benzoimidazol-1-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293817
N,N-diisopentyl-2-(1-methyl-1H-indol-3-yl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432962
N-[2-(cyclopentylcarbamoyl)-1-methylimidazol-4-yl]-4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carboxamide
CID 53247190
(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 58745693
2-(1H-indol-3-yl)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 136024005

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid (CID 11410564) is (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2cc(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is GOGTVBULSJSZJV-FOWTUZBSSA-N. The full InChI is InChI=1S/C35H35N5O3/c1-39-29-21-24(13-14-25(29)31(23-8-3-4-9-23)32(39)26-10-5-6-19-36-26)33(43)38-35(17-7-18-35)34-37-27-20-22(12-16-30(41)42)11-15-28(27)40(34)2/h5-6,10-16,19-21,23H,3-4,7-9,17-18H2,1-2H3,(H,38,43)(H,41,42)/b16-12+.
What are the key properties of (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 573.70 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 11410564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).