3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid

C80H58Cl9N7O21 — CID 159725518

IUPAC3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid
SMILESCCOC(=O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12.CN(C(=O)c1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12.O=C(O)/C(=C\c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1.O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12.O=C(O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C18H11Cl2NO4.C17H13ClN2O3.C13H12ClNO4.C12H9Cl2NO4.C11H8ClNO4.C9H5Cl2NO2/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9;1-20(16(21)10-5-3-2-4-6-10)15-12-8-7-11(18)9-13(12)19-14(15)17(22)23;1-2-19-11(16)6-9-8-4-3-7(14)5-10(8)15-12(9)13(17)18;13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5;12-5-1-2-6-7(4-9(14)15)10(11(16)17)13-8(6)3-5;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-8,21H,(H,22,23)(H,24,25);2-9,19H,1H3,(H,22,23);3-5,15H,2,6H2,1H3,(H,17,18);3-4,15H,1-2H2,(H,16,17)(H,18,19);1-3,13H,4H2,(H,14,15)(H,16,17);1-3,12H,(H,13,14)/b11-8-;;;;;
InChIKeyNAOUHVPDSAAUBH-QRNNJUCVSA-N
MW1772.45 g/mol
LogP19.73
Rot. Bonds19

About 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid

3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid (PubChem CID 159725518) has the molecular formula C80H58Cl9N7O21 and a molecular weight of 1772.45 g/mol. Its IUPAC name is 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid
PubChem CID159725518
Molecular FormulaC80H58Cl9N7O21
Molecular Weight1772.45 g/mol
Exact Mass1767.09
IUPAC Name3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid
SMILESCCOC(=O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12.CN(C(=O)c1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12.O=C(O)/C(=C\c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1.O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12.O=C(O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C18H11Cl2NO4.C17H13ClN2O3.C13H12ClNO4.C12H9Cl2NO4.C11H8ClNO4.C9H5Cl2NO2/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9;1-20(16(21)10-5-3-2-4-6-10)15-12-8-7-11(18)9-13(12)19-14(15)17(22)23;1-2-19-11(16)6-9-8-4-3-7(14)5-10(8)15-12(9)13(17)18;13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5;12-5-1-2-6-7(4-9(14)15)10(11(16)17)13-8(6)3-5;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-8,21H,(H,22,23)(H,24,25);2-9,19H,1H3,(H,22,23);3-5,15H,2,6H2,1H3,(H,17,18);3-4,15H,1-2H2,(H,16,17)(H,18,19);1-3,13H,4H2,(H,14,15)(H,16,17);1-3,12H,(H,13,14)/b11-8-;;;;;
InChIKeyNAOUHVPDSAAUBH-QRNNJUCVSA-N
XLogP19.73
TPSA477.05 Ų
H-Bond Donors15
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001772.45
LogP ≤ 519.73
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(4-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide;2-azaspiro[4.5]decane-3-carboxylic acid;2-(4-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxylic acid;4-chloro-1H-indole-2-carbonyl chloride;4-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[2-(4-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 163500558
tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;6-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride
CID 164038667
N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide;tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;6-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(6-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride
CID 167697304
2-azaspiro[4.5]decane-3-carboxylic acid;2-(4-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxylic acid;(2R)-4-[2-(4-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-4-hydroxy-2-[[(3S)-2-oxopiperidin-3-yl]methyl]butanamide;4-chloro-1H-indole-2-carbonyl chloride;4-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[[2-(4-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167703164
CID 168321084
CID 168321084

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid (CID 159725518) is 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid is CCOC(=O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12.CN(C(=O)c1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12.O=C(O)/C(=C\c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1.O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12.O=C(O)Cc1c(C(=O)O)[nH]c2cc(Cl)ccc12.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1.
What is the InChIKey of 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is NAOUHVPDSAAUBH-QRNNJUCVSA-N. The full InChI is InChI=1S/C18H11Cl2NO4.C17H13ClN2O3.C13H12ClNO4.C12H9Cl2NO4.C11H8ClNO4.C9H5Cl2NO2/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9;1-20(16(21)10-5-3-2-4-6-10)15-12-8-7-11(18)9-13(12)19-14(15)17(22)23;1-2-19-11(16)6-9-8-4-3-7(14)5-10(8)15-12(9)13(17)18;13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5;12-5-1-2-6-7(4-9(14)15)10(11(16)17)13-8(6)3-5;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-8,21H,(H,22,23)(H,24,25);2-9,19H,1H3,(H,22,23);3-5,15H,2,6H2,1H3,(H,17,18);3-4,15H,1-2H2,(H,16,17)(H,18,19);1-3,13H,4H2,(H,14,15)(H,16,17);1-3,12H,(H,13,14)/b11-8-;;;;;.
What are the key properties of 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid?
3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 1772.45 g/mol, XLogP of 19.73, 19 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzoyl(methyl)amino]-6-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid;3-(carboxymethyl)-6-chloro-1H-indole-2-carboxylic acid;3-[(Z)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid;6-chloro-3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylic acid;4,6-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 159725518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).