1-Methyl-2-carboxy-3-(alpha-methoxybenzyl)indole

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Basic information

CAS: 61862-72-4
Standard SMILES: COC(c1ccccc1)c1c(C(=O)O)n(C)c2ccccc12
InChIKey: QNRPKBYUEZGECQ-UHFFFAOYSA-N
Molecular formula: C18H17NO3
Average molar mass: 295.3 g/mol
Monoisotopic mass: 295.1208434

Names & identifiers

Preferred name: 1-Methyl-2-carboxy-3-(alpha-methoxybenzyl)indole
IUPAC: 3-[methoxy(phenyl)methyl]-1-methylindole-2-carboxylic acid

Names & synonyms

BRN 04246731-Methyl-2-carboxy-3-(alpha-methoxybenzyl)indole61862-72-43-(Methoxyphenylmethyl)-1-methyl-1H-indole-2-carboxylic acid1H-INDOLE-2-CARBOXYLIC ACID, 3-(METHOXYPHENYLMETHYL)-1-METHYL-DTXSID009774253-[Methoxy(phenyl)methyl]-1-methyl-1H-indole-2-carboxylic acid

Database identifiers

CAS: 61862-72-4
PubChem CID: 43807
DTXSID: DTXSID00977425

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 51.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 394

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Compound notes

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