5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid

C18H17NO5 — CID 155912985

IUPAC5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid
SMILESCOc1c(C(=O)O)cc(-c2ccc3[nH]ccc3c2)c(OC)c1OC
InChIInChI=1S/C18H17NO5/c1-22-15-12(10-4-5-14-11(8-10)6-7-19-14)9-13(18(20)21)16(23-2)17(15)24-3/h4-9,19H,1-3H3,(H,20,21)
InChIKeyKWNSTKUHERUEON-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.56
Rot. Bonds5

About 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid

5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid (PubChem CID 155912985) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid.

Molecular Properties

Compound Name5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid
PubChem CID155912985
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid
SMILESCOc1c(C(=O)O)cc(-c2ccc3[nH]ccc3c2)c(OC)c1OC
InChIInChI=1S/C18H17NO5/c1-22-15-12(10-4-5-14-11(8-10)6-7-19-14)9-13(18(20)21)16(23-2)17(15)24-3/h4-9,19H,1-3H3,(H,20,21)
InChIKeyKWNSTKUHERUEON-UHFFFAOYSA-N
XLogP3.56
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1H-indol-5-yl)pyridazine-4-carboxylic acid
CID 82388436
5-(1H-indol-5-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82388064
3-(1H-indol-5-yl)-4,5-dimethoxybenzonitrile
CID 39231418
2-hydroxy-6-(1H-indol-5-yl)benzoic acid
CID 174341729
1-[4-(1H-indol-5-yl)phenyl]ethanone
CID 82039796
5-[2-(1H-indol-5-yl)phenyl]-1H-indole
CID 102414263
3-(1H-indol-5-yl)-4-methoxybenzaldehyde
CID 22391514
ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate
CID 22558987
3-(1H-indol-5-yl)-1H-indazole-6-carboxylic acid
CID 39220248
2-[4-(1H-indol-5-yl)phenyl]-2-methylpropanoic acid
CID 82039803
methyl 3-[4-[(4-fluorophenyl)methoxy]-3-(1H-indol-5-yl)phenyl]propanoate
CID 22559002
5-amino-1H-indole-6-carboxylic acid
CID 117273186

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid?
The IUPAC name of 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid (CID 155912985) is 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid.
What is the SMILES notation for 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid?
The canonical SMILES for 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid is COc1c(C(=O)O)cc(-c2ccc3[nH]ccc3c2)c(OC)c1OC.
What is the InChIKey of 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid?
The InChIKey is KWNSTKUHERUEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-22-15-12(10-4-5-14-11(8-10)6-7-19-14)9-13(18(20)21)16(23-2)17(15)24-3/h4-9,19H,1-3H3,(H,20,21).
What are the key properties of 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid?
5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid has a molecular weight of 327.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-5-yl)-2,3,4-trimethoxybenzoic acid is sourced from PubChem (CID 155912985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).