4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid

C17H15NO4 — CID 82039848

IUPAC4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cn(C)c3ccccc23)c1O
InChIInChI=1S/C17H15NO4/c1-18-9-13(11-5-3-4-6-14(11)18)12-7-10(17(20)21)8-15(22-2)16(12)19/h3-9,19H,1-2H3,(H,20,21)
InChIKeyAHGCNMTWAIWKCL-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.26
Rot. Bonds3

About 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid

4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid (PubChem CID 82039848) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid
PubChem CID82039848
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cn(C)c3ccccc23)c1O
InChIInChI=1S/C17H15NO4/c1-18-9-13(11-5-3-4-6-14(11)18)12-7-10(17(20)21)8-15(22-2)16(12)19/h3-9,19H,1-2H3,(H,20,21)
InChIKeyAHGCNMTWAIWKCL-UHFFFAOYSA-N
XLogP3.26
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
3-(2,5-difluorophenyl)-4-hydroxy-5-methoxybenzoic acid
CID 82039120
N-[2-(5-methoxy-1-methylindol-3-yl)phenyl]benzamide
CID 177253303
2-(1-methylindol-3-yl)phenol
CID 154709769
1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 3666180
1-methyl-3-[4-(1-methylindol-3-yl)-1H-pyrrol-3-yl]indole
CID 141098979
1-methyl-3-[2-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 170838791
(E)-N-[2-hydroxy-3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(1-methylindol-3-yl)prop-2-enamide
CID 135359938
1-methyl-3-[4-(1-methylindol-3-yl)-1H-pyrrol-3-yl]indol-6-ol
CID 140996470
3-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088
3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid
CID 170838792
5-(1-methylindol-3-yl)-1H-imidazole-2-carboxylic acid
CID 116884476

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid?
The IUPAC name of 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid (CID 82039848) is 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid.
What is the SMILES notation for 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid?
The canonical SMILES for 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid is COc1cc(C(=O)O)cc(-c2cn(C)c3ccccc23)c1O.
What is the InChIKey of 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid?
The InChIKey is AHGCNMTWAIWKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-18-9-13(11-5-3-4-6-14(11)18)12-7-10(17(20)21)8-15(22-2)16(12)19/h3-9,19H,1-2H3,(H,20,21).
What are the key properties of 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid?
4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-5-(1-methylindol-3-yl)benzoic acid is sourced from PubChem (CID 82039848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).