2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene

C22H17NS — CID 177335959

IUPAC2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene
SMILESS=C=Nc1ccc(C#Cc2ccc3c(c2)CC(CC2CC2)=C3)cc1
InChIInChI=1S/C22H17NS/c24-15-23-22-9-6-16(7-10-22)1-2-18-5-8-20-13-19(11-17-3-4-17)14-21(20)12-18/h5-10,12-13,17H,3-4,11,14H2
InChIKeySJHAWLLYINYTQZ-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.56
Rot. Bonds3

About 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene

2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene (PubChem CID 177335959) has the molecular formula C22H17NS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene
PubChem CID177335959
Molecular FormulaC22H17NS
Molecular Weight327.45 g/mol
Exact Mass327.11
IUPAC Name2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene
SMILESS=C=Nc1ccc(C#Cc2ccc3c(c2)CC(CC2CC2)=C3)cc1
InChIInChI=1S/C22H17NS/c24-15-23-22-9-6-16(7-10-22)1-2-18-5-8-20-13-19(11-17-3-4-17)14-21(20)12-18/h5-10,12-13,17H,3-4,11,14H2
InChIKeySJHAWLLYINYTQZ-UHFFFAOYSA-N
XLogP5.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene 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 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene?
The IUPAC name of 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene (CID 177335959) is 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene.
What is the SMILES notation for 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene?
The canonical SMILES for 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene is S=C=Nc1ccc(C#Cc2ccc3c(c2)CC(CC2CC2)=C3)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene?
The InChIKey is SJHAWLLYINYTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NS/c24-15-23-22-9-6-16(7-10-22)1-2-18-5-8-20-13-19(11-17-3-4-17)14-21(20)12-18/h5-10,12-13,17H,3-4,11,14H2.
What are the key properties of 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene?
2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene has a molecular weight of 327.45 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene is sourced from PubChem (CID 177335959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).