5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole

C16H16ClN — CID 67963438

IUPAC5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole
SMILESClCc1ccccc1Cc1ccc2c(c1)CCN2
InChIInChI=1S/C16H16ClN/c17-11-15-4-2-1-3-13(15)9-12-5-6-16-14(10-12)7-8-18-16/h1-6,10,18H,7-9,11H2
InChIKeyPMGIRMKNFFOUAH-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.98
Rot. Bonds3

About 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole

5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole (PubChem CID 67963438) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole
PubChem CID67963438
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole
SMILESClCc1ccccc1Cc1ccc2c(c1)CCN2
InChIInChI=1S/C16H16ClN/c17-11-15-4-2-1-3-13(15)9-12-5-6-16-14(10-12)7-8-18-16/h1-6,10,18H,7-9,11H2
InChIKeyPMGIRMKNFFOUAH-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-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 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole?
The IUPAC name of 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole (CID 67963438) is 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole?
The canonical SMILES for 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole is ClCc1ccccc1Cc1ccc2c(c1)CCN2.
What is the InChIKey of 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole?
The InChIKey is PMGIRMKNFFOUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c17-11-15-4-2-1-3-13(15)9-12-5-6-16-14(10-12)7-8-18-16/h1-6,10,18H,7-9,11H2.
What are the key properties of 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole?
5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole has a molecular weight of 257.76 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(chloromethyl)phenyl]methyl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 67963438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).