2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride

C123H142ClN14O19- — CID 157449849

IUPAC2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride
SMILESCOC(=O)C(C)(C)N.COCCOc1cc(N)ccc1/C=C/C(=O)OC.COCCOc1cc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)ccc1/C=C/C(=O)OC.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)O)cc21.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C3=NC(C)(C)C(=O)O3)cc21.[Cl-]
InChIInChI=1S/C37H42N4O6.C24H27N3O3.C24H25N3O2.C20H20N2O2.C13H17NO4.C5H11NO2.ClH/c1-37(2,36(44)39-27-16-13-24(15-18-32(42)46-5)31(23-27)47-21-20-45-4)40-35(43)26-14-17-28-30(22-26)41(3)34(29-12-8-9-19-38-29)33(28)25-10-6-7-11-25;1-24(2,23(29)30)26-22(28)16-11-12-17-19(14-16)27(3)21(18-10-6-7-13-25-18)20(17)15-8-4-5-9-15;1-24(2)23(28)29-22(26-24)16-11-12-17-19(14-16)27(3)21(18-10-6-7-13-25-18)20(17)15-8-4-5-9-15;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;1-16-7-8-18-12-9-11(14)5-3-10(12)4-6-13(15)17-2;1-5(2,6)4(7)8-3;/h8-9,12-19,22-23,25H,6-7,10-11,20-21H2,1-5H3,(H,39,44)(H,40,43);6-7,10-15H,4-5,8-9H2,1-3H3,(H,26,28)(H,29,30);6-7,10-15H,4-5,8-9H2,1-3H3;4-5,8-13H,2-3,6-7H2,1H3,(H,23,24);3-6,9H,7-8,14H2,1-2H3;6H2,1-3H3;1H/p-1/b18-15+;;;;6-4+;;
InChIKeyRCUZQCDBIMNZBP-HITYQZKTSA-M
MW2156.02 g/mol
LogP18.70
Rot. Bonds30

About 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride

2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride (PubChem CID 157449849) has the molecular formula C123H142ClN14O19- and a molecular weight of 2156.02 g/mol. Its IUPAC name is 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride.

Molecular Properties

Compound Name2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride
PubChem CID157449849
Molecular FormulaC123H142ClN14O19-
Molecular Weight2156.02 g/mol
Exact Mass2154.03
IUPAC Name2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride
SMILESCOC(=O)C(C)(C)N.COCCOc1cc(N)ccc1/C=C/C(=O)OC.COCCOc1cc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)ccc1/C=C/C(=O)OC.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)O)cc21.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C3=NC(C)(C)C(=O)O3)cc21.[Cl-]
InChIInChI=1S/C37H42N4O6.C24H27N3O3.C24H25N3O2.C20H20N2O2.C13H17NO4.C5H11NO2.ClH/c1-37(2,36(44)39-27-16-13-24(15-18-32(42)46-5)31(23-27)47-21-20-45-4)40-35(43)26-14-17-28-30(22-26)41(3)34(29-12-8-9-19-38-29)33(28)25-10-6-7-11-25;1-24(2,23(29)30)26-22(28)16-11-12-17-19(14-16)27(3)21(18-10-6-7-13-25-18)20(17)15-8-4-5-9-15;1-24(2)23(28)29-22(26-24)16-11-12-17-19(14-16)27(3)21(18-10-6-7-13-25-18)20(17)15-8-4-5-9-15;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;1-16-7-8-18-12-9-11(14)5-3-10(12)4-6-13(15)17-2;1-5(2,6)4(7)8-3;/h8-9,12-19,22-23,25H,6-7,10-11,20-21H2,1-5H3,(H,39,44)(H,40,43);6-7,10-15H,4-5,8-9H2,1-3H3,(H,26,28)(H,29,30);6-7,10-15H,4-5,8-9H2,1-3H3;4-5,8-13H,2-3,6-7H2,1H3,(H,23,24);3-6,9H,7-8,14H2,1-2H3;6H2,1-3H3;1H/p-1/b18-15+;;;;6-4+;;
InChIKeyRCUZQCDBIMNZBP-HITYQZKTSA-M
XLogP18.70
TPSA439.70 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002156.02
LogP ≤ 518.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride?
The IUPAC name of 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride (CID 157449849) is 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride.
What is the SMILES notation for 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride?
The canonical SMILES for 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride is COC(=O)C(C)(C)N.COCCOc1cc(N)ccc1/C=C/C(=O)OC.COCCOc1cc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccccn4)n(C)c3c2)ccc1/C=C/C(=O)OC.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)O)cc21.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C3=NC(C)(C)C(=O)O3)cc21.[Cl-].
What is the InChIKey of 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride?
The InChIKey is RCUZQCDBIMNZBP-HITYQZKTSA-M. The full InChI is InChI=1S/C37H42N4O6.C24H27N3O3.C24H25N3O2.C20H20N2O2.C13H17NO4.C5H11NO2.ClH/c1-37(2,36(44)39-27-16-13-24(15-18-32(42)46-5)31(23-27)47-21-20-45-4)40-35(43)26-14-17-28-30(22-26)41(3)34(29-12-8-9-19-38-29)33(28)25-10-6-7-11-25;1-24(2,23(29)30)26-22(28)16-11-12-17-19(14-16)27(3)21(18-10-6-7-13-25-18)20(17)15-8-4-5-9-15;1-24(2)23(28)29-22(26-24)16-11-12-17-19(14-16)27(3)21(18-10-6-7-13-25-18)20(17)15-8-4-5-9-15;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;1-16-7-8-18-12-9-11(14)5-3-10(12)4-6-13(15)17-2;1-5(2,6)4(7)8-3;/h8-9,12-19,22-23,25H,6-7,10-11,20-21H2,1-5H3,(H,39,44)(H,40,43);6-7,10-15H,4-5,8-9H2,1-3H3,(H,26,28)(H,29,30);6-7,10-15H,4-5,8-9H2,1-3H3;4-5,8-13H,2-3,6-7H2,1H3,(H,23,24);3-6,9H,7-8,14H2,1-2H3;6H2,1-3H3;1H/p-1/b18-15+;;;;6-4+;;.
What are the key properties of 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride?
2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride has a molecular weight of 2156.02 g/mol, XLogP of 18.70, 30 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoic acid;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid;2-(3-cyclopentyl-1-methyl-2-pyridin-2-ylindol-6-yl)-4,4-dimethyl-1,3-oxazol-5-one;methyl (E)-3-[4-amino-2-(2-methoxyethoxy)phenyl]prop-2-enoate;methyl 2-amino-2-methylpropanoate;methyl (E)-3-[4-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoate;chloride is sourced from PubChem (CID 157449849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).