4-(3-iodopropyl)indole-1-carboxylic acid

C12H12INO2 — CID 68538840

IUPAC4-(3-iodopropyl)indole-1-carboxylic acid
SMILESO=C(O)n1ccc2c(CCCI)cccc21
InChIInChI=1S/C12H12INO2/c13-7-2-4-9-3-1-5-11-10(9)6-8-14(11)12(15)16/h1,3,5-6,8H,2,4,7H2,(H,15,16)
InChIKeyXHQJXMXXCAGDJO-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.54
Rot. Bonds3

About 4-(3-iodopropyl)indole-1-carboxylic acid

4-(3-iodopropyl)indole-1-carboxylic acid (PubChem CID 68538840) has the molecular formula C12H12INO2 and a molecular weight of 329.14 g/mol. Its IUPAC name is 4-(3-iodopropyl)indole-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-iodopropyl)indole-1-carboxylic acid
PubChem CID68538840
Molecular FormulaC12H12INO2
Molecular Weight329.14 g/mol
Exact Mass328.99
IUPAC Name4-(3-iodopropyl)indole-1-carboxylic acid
SMILESO=C(O)n1ccc2c(CCCI)cccc21
InChIInChI=1S/C12H12INO2/c13-7-2-4-9-3-1-5-11-10(9)6-8-14(11)12(15)16/h1,3,5-6,8H,2,4,7H2,(H,15,16)
InChIKeyXHQJXMXXCAGDJO-UHFFFAOYSA-N
XLogP3.54
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-iodopropyl)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

Related Compounds

4-formylindole-1-carboxylic acid
CID 141214524
4-cyanoindole-1-carboxylic acid
CID 67420400
benzo[e]indole-3-carboxylic acid
CID 54360149
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
3-(2-aminoethyl)indole-1-carboxylic acid
CID 69396073
4-chloro-5-(chloromethyl)indole-1-carboxylic acid
CID 129250013
2-(3-iodopropyl)phenol
CID 72722847
2-amino-1-(4-fluoroindol-1-yl)ethanone;hydrochloride
CID 23659103
3-[1-(cyclopropylmethyl)indol-4-yl]propanoic acid
CID 115107009
2-[4-(hydroxymethyl)indol-1-yl]acetamide
CID 28947081
3-octyl-2-oxopyridine-1-carboxylic acid
CID 90425465
7-ethylindole-1-carboxylic acid
CID 22338112

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodopropyl)indole-1-carboxylic acid?
The IUPAC name of 4-(3-iodopropyl)indole-1-carboxylic acid (CID 68538840) is 4-(3-iodopropyl)indole-1-carboxylic acid.
What is the SMILES notation for 4-(3-iodopropyl)indole-1-carboxylic acid?
The canonical SMILES for 4-(3-iodopropyl)indole-1-carboxylic acid is O=C(O)n1ccc2c(CCCI)cccc21.
What is the InChIKey of 4-(3-iodopropyl)indole-1-carboxylic acid?
The InChIKey is XHQJXMXXCAGDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2/c13-7-2-4-9-3-1-5-11-10(9)6-8-14(11)12(15)16/h1,3,5-6,8H,2,4,7H2,(H,15,16).
What are the key properties of 4-(3-iodopropyl)indole-1-carboxylic acid?
4-(3-iodopropyl)indole-1-carboxylic acid has a molecular weight of 329.14 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodopropyl)indole-1-carboxylic acid is sourced from PubChem (CID 68538840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).