1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid

C19H17NO3 — CID 5072669

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid
SMILESCc1ccc(C)c(Cn2c(C(=O)O)c(C=O)c3ccccc32)c1
InChIInChI=1S/C19H17NO3/c1-12-7-8-13(2)14(9-12)10-20-17-6-4-3-5-15(17)16(11-21)18(20)19(22)23/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyYVVVFQXSOPFZIX-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.82
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid (PubChem CID 5072669) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid
PubChem CID5072669
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid
SMILESCc1ccc(C)c(Cn2c(C(=O)O)c(C=O)c3ccccc32)c1
InChIInChI=1S/C19H17NO3/c1-12-7-8-13(2)14(9-12)10-20-17-6-4-3-5-15(17)16(11-21)18(20)19(22)23/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyYVVVFQXSOPFZIX-UHFFFAOYSA-N
XLogP3.82
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid (CID 5072669) is 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid is Cc1ccc(C)c(Cn2c(C(=O)O)c(C=O)c3ccccc32)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid?
The InChIKey is YVVVFQXSOPFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12-7-8-13(2)14(9-12)10-20-17-6-4-3-5-15(17)16(11-21)18(20)19(22)23/h3-9,11H,10H2,1-2H3,(H,22,23).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-formylindole-2-carboxylic acid is sourced from PubChem (CID 5072669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).