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

C72H76N10O7 — CID 158391362

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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)nc(C1(N)CCC1)n2C.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C35H35N5O3.C20H20N2O2.C17H21N3O2/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;1-22-17-12-14(20(23)24)9-10-15(17)18(13-6-2-3-7-13)19(22)16-8-4-5-11-21-16;1-3-22-15(21)8-6-12-5-7-14-13(11-12)19-16(20(14)2)17(18)9-4-10-17/h5-6,10-16,19-21,23H,3-4,7-9,17-18H2,1-2H3,(H,38,43)(H,41,42);4-5,8-13H,2-3,6-7H2,1H3,(H,23,24);5-8,11H,3-4,9-10,18H2,1-2H3/b16-12+;;8-6+
InChIKeyGWZSDYCCGYIKSG-JJGZSDEVSA-N
MW1193.46 g/mol
LogP13.78
Rot. Bonds14

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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate

(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate (PubChem CID 158391362) has the molecular formula C72H76N10O7 and a molecular weight of 1193.46 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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate.

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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
PubChem CID158391362
Molecular FormulaC72H76N10O7
Molecular Weight1193.46 g/mol
Exact Mass1192.59
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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)nc(C1(N)CCC1)n2C.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C35H35N5O3.C20H20N2O2.C17H21N3O2/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;1-22-17-12-14(20(23)24)9-10-15(17)18(13-6-2-3-7-13)19(22)16-8-4-5-11-21-16;1-3-22-15(21)8-6-12-5-7-14-13(11-12)19-16(20(14)2)17(18)9-4-10-17/h5-6,10-16,19-21,23H,3-4,7-9,17-18H2,1-2H3,(H,38,43)(H,41,42);4-5,8-13H,2-3,6-7H2,1H3,(H,23,24);5-8,11H,3-4,9-10,18H2,1-2H3/b16-12+;;8-6+
InChIKeyGWZSDYCCGYIKSG-JJGZSDEVSA-N
XLogP13.78
TPSA227.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.46
LogP ≤ 513.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-(2-{1-[(3-cyclopentyl-1-methyl-2-pyridin-2-yl-1H-indole-6-carbonyl)amino]cyclobutyl}-1-methyl-1H-benzoimidazol-5-yl)acrylic acid
CID 11410564
(E)-3-[3-cyclobutyl-2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclopentyl]benzimidazol-5-yl]prop-2-enoic acid
CID 76336268
(E)-3-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 57835325
(2E)-2-[[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid
CID 57835329
3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
CID 58111257
(Z)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-fluoroprop-2-enoic acid
CID 58111274
(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclopentyl]-3-(2-fluoroethyl)benzimidazol-5-yl]prop-2-enoic acid
CID 58111279
2-[1-[[3-Cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid
CID 58111296
3-[2-[1-[[3-Cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 76579073
2-[[2-[1-[[3-Cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]methylidene]butanoic acid
CID 76579075
(E)-3-[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
CID 89689011
(E)-3-[2-[1-[[3-cyclohexyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 89689021

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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate?
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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate (CID 158391362) 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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate.
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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate?
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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)nc(C1(N)CCC1)n2C.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate?
The InChIKey is GWZSDYCCGYIKSG-JJGZSDEVSA-N. The full InChI is InChI=1S/C35H35N5O3.C20H20N2O2.C17H21N3O2/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;1-22-17-12-14(20(23)24)9-10-15(17)18(13-6-2-3-7-13)19(22)16-8-4-5-11-21-16;1-3-22-15(21)8-6-12-5-7-14-13(11-12)19-16(20(14)2)17(18)9-4-10-17/h5-6,10-16,19-21,23H,3-4,7-9,17-18H2,1-2H3,(H,38,43)(H,41,42);4-5,8-13H,2-3,6-7H2,1H3,(H,23,24);5-8,11H,3-4,9-10,18H2,1-2H3/b16-12+;;8-6+.
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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate?
(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate has a molecular weight of 1193.46 g/mol, XLogP of 13.78, 14 rotatable bonds, 4 hydrogen bond donors, and 14 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;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 158391362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).