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

C28H23NS — CID 177335889

IUPAC2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene
SMILESCCCCc1ccc(C#CC2=Cc3ccc(-c4ccc(N=C=S)cc4)cc3C2)cc1
InChIInChI=1S/C28H23NS/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-17-25-11-12-26(19-27(25)18-23)24-13-15-28(16-14-24)29-20-30/h5-8,11-17,19H,2-4,18H2,1H3
InChIKeyJOKITWAUAZSVFJ-UHFFFAOYSA-N
MW405.57 g/mol
LogP7.42
Rot. Bonds5

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

2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene (PubChem CID 177335889) has the molecular formula C28H23NS and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene
PubChem CID177335889
Molecular FormulaC28H23NS
Molecular Weight405.57 g/mol
Exact Mass405.16
IUPAC Name2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene
SMILESCCCCc1ccc(C#CC2=Cc3ccc(-c4ccc(N=C=S)cc4)cc3C2)cc1
InChIInChI=1S/C28H23NS/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-17-25-11-12-26(19-27(25)18-23)24-13-15-28(16-14-24)29-20-30/h5-8,11-17,19H,2-4,18H2,1H3
InChIKeyJOKITWAUAZSVFJ-UHFFFAOYSA-N
XLogP7.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 57.42
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-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-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

Related Compounds

6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
CID 177335920
6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
CID 177335914
2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene
CID 177335887
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine
CID 164525972
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
2-(cyclopropylmethyl)-6-[2-(4-isothiocyanatophenyl)ethynyl]-1H-indene
CID 177335959
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
5-butyl-2-(4-isothiocyanatophenyl)pyrimidine
CID 14618950
2-(4-butylphenyl)-5-isothiocyanatopyrimidine
CID 164525967

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene?
The IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene (CID 177335889) is 2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene.
What is the SMILES notation for 2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene?
The canonical SMILES for 2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene is CCCCc1ccc(C#CC2=Cc3ccc(-c4ccc(N=C=S)cc4)cc3C2)cc1.
What is the InChIKey of 2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene?
The InChIKey is JOKITWAUAZSVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NS/c1-2-3-4-21-5-7-22(8-6-21)9-10-23-17-25-11-12-26(19-27(25)18-23)24-13-15-28(16-14-24)29-20-30/h5-8,11-17,19H,2-4,18H2,1H3.
What are the key properties of 2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene?
2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene has a molecular weight of 405.57 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene is sourced from PubChem (CID 177335889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).