4-chloro-5-(chloromethyl)indole-1-carboxylic acid

C10H7Cl2NO2 — CID 129250013

IUPAC4-chloro-5-(chloromethyl)indole-1-carboxylic acid
SMILESO=C(O)n1ccc2c(Cl)c(CCl)ccc21
InChIInChI=1S/C10H7Cl2NO2/c11-5-6-1-2-8-7(9(6)12)3-4-13(8)10(14)15/h1-4H,5H2,(H,14,15)
InChIKeyPWDHROBEXLAHOO-UHFFFAOYSA-N
MW244.08 g/mol
LogP3.56
Rot. Bonds1

About 4-chloro-5-(chloromethyl)indole-1-carboxylic acid

4-chloro-5-(chloromethyl)indole-1-carboxylic acid (PubChem CID 129250013) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)indole-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)indole-1-carboxylic acid
PubChem CID129250013
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Name4-chloro-5-(chloromethyl)indole-1-carboxylic acid
SMILESO=C(O)n1ccc2c(Cl)c(CCl)ccc21
InChIInChI=1S/C10H7Cl2NO2/c11-5-6-1-2-8-7(9(6)12)3-4-13(8)10(14)15/h1-4H,5H2,(H,14,15)
InChIKeyPWDHROBEXLAHOO-UHFFFAOYSA-N
XLogP3.56
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-5-(chloromethyl)indole-1-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 4-chloro-5-(chloromethyl)indole-1-carboxylic acid?
The IUPAC name of 4-chloro-5-(chloromethyl)indole-1-carboxylic acid (CID 129250013) is 4-chloro-5-(chloromethyl)indole-1-carboxylic acid.
What is the SMILES notation for 4-chloro-5-(chloromethyl)indole-1-carboxylic acid?
The canonical SMILES for 4-chloro-5-(chloromethyl)indole-1-carboxylic acid is O=C(O)n1ccc2c(Cl)c(CCl)ccc21.
What is the InChIKey of 4-chloro-5-(chloromethyl)indole-1-carboxylic acid?
The InChIKey is PWDHROBEXLAHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c11-5-6-1-2-8-7(9(6)12)3-4-13(8)10(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 4-chloro-5-(chloromethyl)indole-1-carboxylic acid?
4-chloro-5-(chloromethyl)indole-1-carboxylic acid has a molecular weight of 244.08 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)indole-1-carboxylic acid is sourced from PubChem (CID 129250013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).