6-chloro-1-(4,4-dimethylpent-2-ynyl)indole

C15H16ClN — CID 114190429

IUPAC6-chloro-1-(4,4-dimethylpent-2-ynyl)indole
SMILESCC(C)(C)C#CCn1ccc2ccc(Cl)cc21
InChIInChI=1S/C15H16ClN/c1-15(2,3)8-4-9-17-10-7-12-5-6-13(16)11-14(12)17/h5-7,10-11H,9H2,1-3H3
InChIKeyPZYIISZTKLXUNY-UHFFFAOYSA-N
MW245.75 g/mol
LogP4.34
Rot. Bonds1

About 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole

6-chloro-1-(4,4-dimethylpent-2-ynyl)indole (PubChem CID 114190429) has the molecular formula C15H16ClN and a molecular weight of 245.75 g/mol. Its IUPAC name is 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole.

Molecular Properties

Compound Name6-chloro-1-(4,4-dimethylpent-2-ynyl)indole
PubChem CID114190429
Molecular FormulaC15H16ClN
Molecular Weight245.75 g/mol
Exact Mass245.10
IUPAC Name6-chloro-1-(4,4-dimethylpent-2-ynyl)indole
SMILESCC(C)(C)C#CCn1ccc2ccc(Cl)cc21
InChIInChI=1S/C15H16ClN/c1-15(2,3)8-4-9-17-10-7-12-5-6-13(16)11-14(12)17/h5-7,10-11H,9H2,1-3H3
InChIKeyPZYIISZTKLXUNY-UHFFFAOYSA-N
XLogP4.34
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole 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 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole?
The IUPAC name of 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole (CID 114190429) is 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole.
What is the SMILES notation for 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole?
The canonical SMILES for 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole is CC(C)(C)C#CCn1ccc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole?
The InChIKey is PZYIISZTKLXUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN/c1-15(2,3)8-4-9-17-10-7-12-5-6-13(16)11-14(12)17/h5-7,10-11H,9H2,1-3H3.
What are the key properties of 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole?
6-chloro-1-(4,4-dimethylpent-2-ynyl)indole has a molecular weight of 245.75 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4,4-dimethylpent-2-ynyl)indole is sourced from PubChem (CID 114190429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).