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

C38H34N2O10 — CID 159005683

IUPAC3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(CC(=O)O)c2c(C(=O)O)cccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2cc(C(=O)O)ccc2n1Cc1ccc(O)cc1
InChIInChI=1S/2C19H17NO5/c1-11-15(9-18(22)23)16-8-13(19(24)25)4-7-17(16)20(11)10-12-2-5-14(21)6-3-12;1-11-15(9-17(22)23)18-14(19(24)25)3-2-4-16(18)20(11)10-12-5-7-13(21)8-6-12/h2*2-8,21H,9-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyJRWSGNKQBTZEGT-UHFFFAOYSA-N
MW678.69 g/mol
LogP6.06
Rot. Bonds10

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

3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid (PubChem CID 159005683) has the molecular formula C38H34N2O10 and a molecular weight of 678.69 g/mol. Its IUPAC name is 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid
PubChem CID159005683
Molecular FormulaC38H34N2O10
Molecular Weight678.69 g/mol
Exact Mass678.22
IUPAC Name3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid
SMILESCc1c(CC(=O)O)c2c(C(=O)O)cccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2cc(C(=O)O)ccc2n1Cc1ccc(O)cc1
InChIInChI=1S/2C19H17NO5/c1-11-15(9-18(22)23)16-8-13(19(24)25)4-7-17(16)20(11)10-12-2-5-14(21)6-3-12;1-11-15(9-17(22)23)18-14(19(24)25)3-2-4-16(18)20(11)10-12-5-7-13(21)8-6-12/h2*2-8,21H,9-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyJRWSGNKQBTZEGT-UHFFFAOYSA-N
XLogP6.06
TPSA199.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.69
LogP ≤ 56.06
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)-2-ethyl-1-[(4-hydroxyphenyl)methyl]indole-5-carboxylic acid;3-(carboxymethyl)-1-[(3-hydroxyphenyl)methyl]-2-methylindole-7-carboxylic acid
CID 157482753
2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453878
2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
CID 23368758
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
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-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453730
2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid
CID 143038233

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid (CID 159005683) is 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid is Cc1c(CC(=O)O)c2c(C(=O)O)cccc2n1Cc1ccc(O)cc1.Cc1c(CC(=O)O)c2cc(C(=O)O)ccc2n1Cc1ccc(O)cc1.
What is the InChIKey of 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid?
The InChIKey is JRWSGNKQBTZEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17NO5/c1-11-15(9-18(22)23)16-8-13(19(24)25)4-7-17(16)20(11)10-12-2-5-14(21)6-3-12;1-11-15(9-17(22)23)18-14(19(24)25)3-2-4-16(18)20(11)10-12-5-7-13(21)8-6-12/h2*2-8,21H,9-10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid?
3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid has a molecular weight of 678.69 g/mol, XLogP of 6.06, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 159005683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).