3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid

C39H36N2O10 — CID 157482753

IUPAC3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid
SMILESCCc1c(CC(=O)O)c2cc(C(=O)O)ccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2cccc(C(=O)O)c2n1Cc1cccc(O)c1
InChIInChI=1S/C20H19NO5.C19H17NO5/c1-2-17-16(10-19(23)24)15-9-13(20(25)26)5-8-18(15)21(17)11-12-3-6-14(22)7-4-12;1-11-16(9-17(22)23)14-6-3-7-15(19(24)25)18(14)20(11)10-12-4-2-5-13(21)8-12/h3-9,22H,2,10-11H2,1H3,(H,23,24)(H,25,26);2-8,21H,9-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyBWIRKZBWMJAZOU-UHFFFAOYSA-N
MW692.72 g/mol
LogP6.31
Rot. Bonds11

About 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid

3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid (PubChem CID 157482753) has the molecular formula C39H36N2O10 and a molecular weight of 692.72 g/mol. Its IUPAC name is 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid
PubChem CID157482753
Molecular FormulaC39H36N2O10
Molecular Weight692.72 g/mol
Exact Mass692.24
IUPAC Name3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid
SMILESCCc1c(CC(=O)O)c2cc(C(=O)O)ccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2cccc(C(=O)O)c2n1Cc1cccc(O)c1
InChIInChI=1S/C20H19NO5.C19H17NO5/c1-2-17-16(10-19(23)24)15-9-13(20(25)26)5-8-18(15)21(17)11-12-3-6-14(22)7-4-12;1-11-16(9-17(22)23)14-6-3-7-15(19(24)25)18(14)20(11)10-12-4-2-5-13(21)8-12/h3-9,22H,2,10-11H2,1H3,(H,23,24)(H,25,26);2-8,21H,9-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyBWIRKZBWMJAZOU-UHFFFAOYSA-N
XLogP6.31
TPSA199.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 56.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid
CID 159005683
2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
CID 23368758
2-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxymethyl]benzoic acid
CID 10623063
methyl 2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindole-5-carbonyl]benzoate
CID 67727130
2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453878
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
CID 142656903
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid (CID 157482753) is 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid is CCc1c(CC(=O)O)c2cc(C(=O)O)ccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2cccc(C(=O)O)c2n1Cc1cccc(O)c1.
What is the InChIKey of 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid?
The InChIKey is BWIRKZBWMJAZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5.C19H17NO5/c1-2-17-16(10-19(23)24)15-9-13(20(25)26)5-8-18(15)21(17)11-12-3-6-14(22)7-4-12;1-11-16(9-17(22)23)14-6-3-7-15(19(24)25)18(14)20(11)10-12-4-2-5-13(21)8-12/h3-9,22H,2,10-11H2,1H3,(H,23,24)(H,25,26);2-8,21H,9-10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid?
3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid has a molecular weight of 692.72 g/mol, XLogP of 6.31, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid is sourced from PubChem (CID 157482753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).