3-chloro-1-propan-2-ylindole-5-carbaldehyde

C12H12ClNO — CID 90356011

IUPAC3-chloro-1-propan-2-ylindole-5-carbaldehyde
SMILESCC(C)n1cc(Cl)c2cc(C=O)ccc21
InChIInChI=1S/C12H12ClNO/c1-8(2)14-6-11(13)10-5-9(7-15)3-4-12(10)14/h3-8H,1-2H3
InChIKeyHYWAITCCZKSYRR-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.69
Rot. Bonds2

About 3-chloro-1-propan-2-ylindole-5-carbaldehyde

3-chloro-1-propan-2-ylindole-5-carbaldehyde (PubChem CID 90356011) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-chloro-1-propan-2-ylindole-5-carbaldehyde.

Molecular Properties

Compound Name3-chloro-1-propan-2-ylindole-5-carbaldehyde
PubChem CID90356011
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name3-chloro-1-propan-2-ylindole-5-carbaldehyde
SMILESCC(C)n1cc(Cl)c2cc(C=O)ccc21
InChIInChI=1S/C12H12ClNO/c1-8(2)14-6-11(13)10-5-9(7-15)3-4-12(10)14/h3-8H,1-2H3
InChIKeyHYWAITCCZKSYRR-UHFFFAOYSA-N
XLogP3.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-1-propan-2-ylindole-5-carbaldehyde 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-chloro-1-propan-2-ylindole-5-carbaldehyde?
The IUPAC name of 3-chloro-1-propan-2-ylindole-5-carbaldehyde (CID 90356011) is 3-chloro-1-propan-2-ylindole-5-carbaldehyde.
What is the SMILES notation for 3-chloro-1-propan-2-ylindole-5-carbaldehyde?
The canonical SMILES for 3-chloro-1-propan-2-ylindole-5-carbaldehyde is CC(C)n1cc(Cl)c2cc(C=O)ccc21.
What is the InChIKey of 3-chloro-1-propan-2-ylindole-5-carbaldehyde?
The InChIKey is HYWAITCCZKSYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8(2)14-6-11(13)10-5-9(7-15)3-4-12(10)14/h3-8H,1-2H3.
What are the key properties of 3-chloro-1-propan-2-ylindole-5-carbaldehyde?
3-chloro-1-propan-2-ylindole-5-carbaldehyde has a molecular weight of 221.69 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-propan-2-ylindole-5-carbaldehyde is sourced from PubChem (CID 90356011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).