1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid

C19H15NO3 — CID 3544180

IUPAC1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid
SMILESC=Cc1ccc(Cn2c(C(=O)O)c(C=O)c3ccccc32)cc1
InChIInChI=1S/C19H15NO3/c1-2-13-7-9-14(10-8-13)11-20-17-6-4-3-5-15(17)16(12-21)18(20)19(22)23/h2-10,12H,1,11H2,(H,22,23)
InChIKeyRPPZKECJAPWGOF-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.84
Rot. Bonds5

About 1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid

1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid (PubChem CID 3544180) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid
PubChem CID3544180
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid
SMILESC=Cc1ccc(Cn2c(C(=O)O)c(C=O)c3ccccc32)cc1
InChIInChI=1S/C19H15NO3/c1-2-13-7-9-14(10-8-13)11-20-17-6-4-3-5-15(17)16(12-21)18(20)19(22)23/h2-10,12H,1,11H2,(H,22,23)
InChIKeyRPPZKECJAPWGOF-UHFFFAOYSA-N
XLogP3.84
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.84
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-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid (CID 3544180) is 1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid is C=Cc1ccc(Cn2c(C(=O)O)c(C=O)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid?
The InChIKey is RPPZKECJAPWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c1-2-13-7-9-14(10-8-13)11-20-17-6-4-3-5-15(17)16(12-21)18(20)19(22)23/h2-10,12H,1,11H2,(H,22,23).
What are the key properties of 1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid?
1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-3-formylindole-2-carboxylic acid is sourced from PubChem (CID 3544180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).