3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid

C20H19NO5 — CID 151907060

IUPAC3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid
SMILESCOc1c(C)ccc(C(=O)O)c1Cc1cn(C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C20H19NO5/c1-11-4-6-14(20(24)25)16(18(11)26-3)9-13-10-21(2)17-7-5-12(19(22)23)8-15(13)17/h4-8,10H,9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeySTYQCGFQUHDISP-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.48
Rot. Bonds5

About 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid

3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid (PubChem CID 151907060) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid
PubChem CID151907060
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid
SMILESCOc1c(C)ccc(C(=O)O)c1Cc1cn(C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C20H19NO5/c1-11-4-6-14(20(24)25)16(18(11)26-3)9-13-10-21(2)17-7-5-12(19(22)23)8-15(13)17/h4-8,10H,9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeySTYQCGFQUHDISP-UHFFFAOYSA-N
XLogP3.48
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(4-methylphenoxy)methyl]indole-5-carboxylic acid
CID 117175310
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
CID 15104475
1-methyl-3-(morpholin-4-ylmethyl)indole-5-carboxylic acid
CID 117175278
1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83946944
3-methoxy-4-[[1-methyl-5-(2-methylpentylcarbamoyl)indol-3-yl]methyl]benzoic acid
CID 10002359
3-methoxy-4-[[1-methyl-5-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]indol-3-yl]methyl]benzoic acid
CID 15006964
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
1,6-dimethyl-3-propylindole-5-carboxylic acid
CID 83963400
sodium;4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoic acid;hydride
CID 173223115
1-methoxy-2-methylindolizine-6-carboxylic acid
CID 68848325
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
1-(2-hydroxyethyl)-3-methylindole-5-carboxylic acid
CID 83963535

Frequently Asked Questions

What is the IUPAC name of 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid (CID 151907060) is 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid is COc1c(C)ccc(C(=O)O)c1Cc1cn(C)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is STYQCGFQUHDISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-11-4-6-14(20(24)25)16(18(11)26-3)9-13-10-21(2)17-7-5-12(19(22)23)8-15(13)17/h4-8,10H,9H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid?
3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-carboxy-2-methoxy-3-methylphenyl)methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 151907060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).