3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid

C18H19NO3 — CID 158793690

IUPAC3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid
SMILESCNCc1ccccc1C1=C(C(=O)O)CC2=C1CCCC2=O
InChIInChI=1S/C18H19NO3/c1-19-10-11-5-2-3-6-12(11)17-13-7-4-8-16(20)14(13)9-15(17)18(21)22/h2-3,5-6,19H,4,7-10H2,1H3,(H,21,22)
InChIKeyISPDFWLQRJSWCK-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.70
Rot. Bonds4

About 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid

3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid (PubChem CID 158793690) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid
PubChem CID158793690
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid
SMILESCNCc1ccccc1C1=C(C(=O)O)CC2=C1CCCC2=O
InChIInChI=1S/C18H19NO3/c1-19-10-11-5-2-3-6-12(11)17-13-7-4-8-16(20)14(13)9-15(17)18(21)22/h2-3,5-6,19H,4,7-10H2,1H3,(H,21,22)
InChIKeyISPDFWLQRJSWCK-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid?
The IUPAC name of 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid (CID 158793690) is 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid?
The canonical SMILES for 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid is CNCc1ccccc1C1=C(C(=O)O)CC2=C1CCCC2=O.
What is the InChIKey of 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid?
The InChIKey is ISPDFWLQRJSWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19-10-11-5-2-3-6-12(11)17-13-7-4-8-16(20)14(13)9-15(17)18(21)22/h2-3,5-6,19H,4,7-10H2,1H3,(H,21,22).
What are the key properties of 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid?
3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylaminomethyl)phenyl]-7-oxo-1,4,5,6-tetrahydroindene-2-carboxylic acid is sourced from PubChem (CID 158793690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).