3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid

C17H13ClN2O2 — CID 5086686

IUPAC3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1/C=N/Cc1ccccc1Cl
InChIInChI=1S/C17H13ClN2O2/c18-14-7-3-1-5-11(14)9-19-10-13-12-6-2-4-8-15(12)20-16(13)17(21)22/h1-8,10,20H,9H2,(H,21,22)/b19-10+
InChIKeyCYELVNUJKDAZGM-VXLYETTFSA-N
MW312.76 g/mol
LogP4.14
Rot. Bonds4

About 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid

3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid (PubChem CID 5086686) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid
PubChem CID5086686
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1/C=N/Cc1ccccc1Cl
InChIInChI=1S/C17H13ClN2O2/c18-14-7-3-1-5-11(14)9-19-10-13-12-6-2-4-8-15(12)20-16(13)17(21)22/h1-8,10,20H,9H2,(H,21,22)/b19-10+
InChIKeyCYELVNUJKDAZGM-VXLYETTFSA-N
XLogP4.14
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-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-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid (CID 5086686) is 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1/C=N/Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid?
The InChIKey is CYELVNUJKDAZGM-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-14-7-3-1-5-11(14)9-19-10-13-12-6-2-4-8-15(12)20-16(13)17(21)22/h1-8,10,20H,9H2,(H,21,22)/b19-10+.
What are the key properties of 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid?
3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid has a molecular weight of 312.76 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyliminomethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 5086686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).