(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid

C36H36N6O3 — CID 58111269

IUPAC(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(N)n5)n(C)c4c3)CC=CC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C36H36N6O3/c1-41-29-21-24(14-15-25(29)32(23-8-3-4-9-23)33(41)26-10-7-11-30(37)38-26)34(45)40-36(18-5-6-19-36)35-39-27-20-22(13-17-31(43)44)12-16-28(27)42(35)2/h5-7,10-17,20-21,23H,3-4,8-9,18-19H2,1-2H3,(H2,37,38)(H,40,45)(H,43,44)/b17-13+
InChIKeyNCDJHSDVNAXHSU-GHRIWEEISA-N
MW600.72 g/mol
LogP6.44
Rot. Bonds7

About (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid (PubChem CID 58111269) has the molecular formula C36H36N6O3 and a molecular weight of 600.72 g/mol. Its IUPAC name is (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid
PubChem CID58111269
Molecular FormulaC36H36N6O3
Molecular Weight600.72 g/mol
Exact Mass600.28
IUPAC Name(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(N)n5)n(C)c4c3)CC=CC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C36H36N6O3/c1-41-29-21-24(14-15-25(29)32(23-8-3-4-9-23)33(41)26-10-7-11-30(37)38-26)34(45)40-36(18-5-6-19-36)35-39-27-20-22(13-17-31(43)44)12-16-28(27)42(35)2/h5-7,10-17,20-21,23H,3-4,8-9,18-19H2,1-2H3,(H2,37,38)(H,40,45)(H,43,44)/b17-13+
InChIKeyNCDJHSDVNAXHSU-GHRIWEEISA-N
XLogP6.44
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(1,3-thiazol-2-yl)indole-6-carboxamide
CID 88976468
CID 71761283
CID 71761283
(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71462829
(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(6-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
CID 71455617
3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carboxylic acid
CID 71501727
3-cyclopentyl-N-[1-[5-ethyl-1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
CID 88976455
(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 21105267
(E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
CID 58866257
3-cyclopentyl-1-methyl-N-(2-methyl-1-oxopropan-2-yl)-2-pyridin-2-ylindole-6-carboxamide
CID 58745699
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71462831
2-(3-aminophenyl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(2E)-2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid;3-cyclopentyl-2-(furan-3-yl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide;3-cyclopentyl-2-(2-methoxy-3-pyridinyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide;methane
CID 160986338
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71453942

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid (CID 58111269) is (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid is Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(N)n5)n(C)c4c3)CC=CC2)nc2cc(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is NCDJHSDVNAXHSU-GHRIWEEISA-N. The full InChI is InChI=1S/C36H36N6O3/c1-41-29-21-24(14-15-25(29)32(23-8-3-4-9-23)33(41)26-10-7-11-30(37)38-26)34(45)40-36(18-5-6-19-36)35-39-27-20-22(13-17-31(43)44)12-16-28(27)42(35)2/h5-7,10-17,20-21,23H,3-4,8-9,18-19H2,1-2H3,(H2,37,38)(H,40,45)(H,43,44)/b17-13+.
What are the key properties of (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 600.72 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 58111269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).