1-(3-chloropropyl)indole-2-carboxylic acid

C12H12ClNO2 — CID 23510279

IUPAC1-(3-chloropropyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1CCCCl
InChIInChI=1S/C12H12ClNO2/c13-6-3-7-14-10-5-2-1-4-9(10)8-11(14)12(15)16/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyOYXXKVDGPZGMLS-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.97
Rot. Bonds4

About 1-(3-chloropropyl)indole-2-carboxylic acid

1-(3-chloropropyl)indole-2-carboxylic acid (PubChem CID 23510279) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-(3-chloropropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloropropyl)indole-2-carboxylic acid
PubChem CID23510279
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name1-(3-chloropropyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2n1CCCCl
InChIInChI=1S/C12H12ClNO2/c13-6-3-7-14-10-5-2-1-4-9(10)8-11(14)12(15)16/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyOYXXKVDGPZGMLS-UHFFFAOYSA-N
XLogP2.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)indole-2-carboxylic acid?
The IUPAC name of 1-(3-chloropropyl)indole-2-carboxylic acid (CID 23510279) is 1-(3-chloropropyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloropropyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(3-chloropropyl)indole-2-carboxylic acid is O=C(O)c1cc2ccccc2n1CCCCl.
What is the InChIKey of 1-(3-chloropropyl)indole-2-carboxylic acid?
The InChIKey is OYXXKVDGPZGMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-6-3-7-14-10-5-2-1-4-9(10)8-11(14)12(15)16/h1-2,4-5,8H,3,6-7H2,(H,15,16).
What are the key properties of 1-(3-chloropropyl)indole-2-carboxylic acid?
1-(3-chloropropyl)indole-2-carboxylic acid has a molecular weight of 237.69 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)indole-2-carboxylic acid is sourced from PubChem (CID 23510279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).