3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate

C124H144BrN9O21S — CID 158237838

IUPAC3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc(C(SC)C(OC)OC)c(N)c1C.COC(=O)c1ccc2c(C)c[nH]c2c1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1C.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1C.COC(=O)c1ccc2cc[nH]c2c1C.COC(=O)c1cccc(N)c1C.Cc1c(C(=O)O)ccc2c(C3=CCCCC3)c[nH]c12.Cc1c(C(=O)O)ccc2c(C3CCCCC3)c[nH]c12.Cc1c(N)cccc1C(=O)O
InChIInChI=1S/C21H23NO3.C17H20BrNO2.C16H19NO2.C16H17NO2.C14H21NO4S.C12H13NO2.C11H11NO2.C9H11NO2.C8H9NO2/c1-13-16(21(23)24-2)8-9-17-18(14-6-4-3-5-7-14)20(22-19(13)17)15-10-11-25-12-15;1-10-12(17(20)21-2)8-9-13-14(16(18)19-15(10)13)11-6-4-3-5-7-11;2*1-10-12(16(18)19)7-8-13-14(9-17-15(10)13)11-5-3-2-4-6-11;1-8-9(13(16)17-2)6-7-10(11(8)15)12(20-5)14(18-3)19-4;1-7-6-13-11-8(2)10(12(14)15-3)5-4-9(7)11;1-7-9(11(13)14-2)4-3-8-5-6-12-10(7)8;1-6-7(9(11)12-2)4-3-5-8(6)10;1-5-6(8(10)11)3-2-4-7(5)9/h8-12,14,22H,3-7H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;7-9,11,17H,2-6H2,1H3,(H,18,19);5,7-9,17H,2-4,6H2,1H3,(H,18,19);6-7,12,14H,15H2,1-5H3;4-6,13H,1-3H3;3-6,12H,1-2H3;3-5H,10H2,1-2H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyGFEMBZAMWLQKAG-UHFFFAOYSA-N
MW2208.53 g/mol
LogP28.86
Rot. Bonds19

About 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate

3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate (PubChem CID 158237838) has the molecular formula C124H144BrN9O21S and a molecular weight of 2208.53 g/mol. Its IUPAC name is 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Name3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate
PubChem CID158237838
Molecular FormulaC124H144BrN9O21S
Molecular Weight2208.53 g/mol
Exact Mass2205.94
IUPAC Name3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc(C(SC)C(OC)OC)c(N)c1C.COC(=O)c1ccc2c(C)c[nH]c2c1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1C.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1C.COC(=O)c1ccc2cc[nH]c2c1C.COC(=O)c1cccc(N)c1C.Cc1c(C(=O)O)ccc2c(C3=CCCCC3)c[nH]c12.Cc1c(C(=O)O)ccc2c(C3CCCCC3)c[nH]c12.Cc1c(N)cccc1C(=O)O
InChIInChI=1S/C21H23NO3.C17H20BrNO2.C16H19NO2.C16H17NO2.C14H21NO4S.C12H13NO2.C11H11NO2.C9H11NO2.C8H9NO2/c1-13-16(21(23)24-2)8-9-17-18(14-6-4-3-5-7-14)20(22-19(13)17)15-10-11-25-12-15;1-10-12(17(20)21-2)8-9-13-14(16(18)19-15(10)13)11-6-4-3-5-7-11;2*1-10-12(16(18)19)7-8-13-14(9-17-15(10)13)11-5-3-2-4-6-11;1-8-9(13(16)17-2)6-7-10(11(8)15)12(20-5)14(18-3)19-4;1-7-6-13-11-8(2)10(12(14)15-3)5-4-9(7)11;1-7-9(11(13)14-2)4-3-8-5-6-12-10(7)8;1-6-7(9(11)12-2)4-3-5-8(6)10;1-5-6(8(10)11)3-2-4-7(5)9/h8-12,14,22H,3-7H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;7-9,11,17H,2-6H2,1H3,(H,18,19);5,7-9,17H,2-4,6H2,1H3,(H,18,19);6-7,12,14H,15H2,1-5H3;4-6,13H,1-3H3;3-6,12H,1-2H3;3-5H,10H2,1-2H3;2-4H,9H2,1H3,(H,10,11)
InChIKeyGFEMBZAMWLQKAG-UHFFFAOYSA-N
XLogP28.86
TPSA474.10 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002208.53
LogP ≤ 528.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate with MolForge

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Related Compounds

3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate
CID 158545186
4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxamide;4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;3,4-dimethyl-1H-indole-7-carboxamide;3-[[(4-methoxyphenyl)methylamino]methyl]-4-methyl-1H-indole-7-carboxamide;methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
CID 159239639
3-cyclohexyl-2-(furan-3-yl)-1H-indole-5-carboxylic acid;1H-indole-5-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-5-carboxylate
CID 162209232

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate?
The IUPAC name of 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate (CID 158237838) is 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate.
What is the SMILES notation for 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate?
The canonical SMILES for 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate is COC(=O)c1ccc(C(SC)C(OC)OC)c(N)c1C.COC(=O)c1ccc2c(C)c[nH]c2c1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)[nH]c2c1C.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1C.COC(=O)c1ccc2cc[nH]c2c1C.COC(=O)c1cccc(N)c1C.Cc1c(C(=O)O)ccc2c(C3=CCCCC3)c[nH]c12.Cc1c(C(=O)O)ccc2c(C3CCCCC3)c[nH]c12.Cc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate?
The InChIKey is GFEMBZAMWLQKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.C17H20BrNO2.C16H19NO2.C16H17NO2.C14H21NO4S.C12H13NO2.C11H11NO2.C9H11NO2.C8H9NO2/c1-13-16(21(23)24-2)8-9-17-18(14-6-4-3-5-7-14)20(22-19(13)17)15-10-11-25-12-15;1-10-12(17(20)21-2)8-9-13-14(16(18)19-15(10)13)11-6-4-3-5-7-11;2*1-10-12(16(18)19)7-8-13-14(9-17-15(10)13)11-5-3-2-4-6-11;1-8-9(13(16)17-2)6-7-10(11(8)15)12(20-5)14(18-3)19-4;1-7-6-13-11-8(2)10(12(14)15-3)5-4-9(7)11;1-7-9(11(13)14-2)4-3-8-5-6-12-10(7)8;1-6-7(9(11)12-2)4-3-5-8(6)10;1-5-6(8(10)11)3-2-4-7(5)9/h8-12,14,22H,3-7H2,1-2H3;8-9,11,19H,3-7H2,1-2H3;7-9,11,17H,2-6H2,1H3,(H,18,19);5,7-9,17H,2-4,6H2,1H3,(H,18,19);6-7,12,14H,15H2,1-5H3;4-6,13H,1-3H3;3-6,12H,1-2H3;3-5H,10H2,1-2H3;2-4H,9H2,1H3,(H,10,11).
What are the key properties of 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate?
3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate has a molecular weight of 2208.53 g/mol, XLogP of 28.86, 19 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylbenzoic acid;3-(cyclohexen-1-yl)-7-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-7-methyl-1H-indole-6-carboxylic acid;methyl 3-amino-4-(2,2-dimethoxy-1-methylsulfanylethyl)-2-methylbenzoate;methyl 3-amino-2-methylbenzoate;methyl 2-bromo-3-cyclohexyl-7-methyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(furan-3-yl)-7-methyl-1H-indole-6-carboxylate;methyl 3,7-dimethyl-1H-indole-6-carboxylate;methyl 7-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 158237838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).