2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene

C28H19F2NS — CID 177335887

IUPAC2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene
SMILESFc1cc(-c2ccc3c(c2)CC(C#Cc2ccc(CC4CC4)cc2)=C3)cc(F)c1N=C=S
InChIInChI=1S/C28H19F2NS/c29-26-15-25(16-27(30)28(26)31-17-32)23-10-9-22-12-21(13-24(22)14-23)8-3-18-1-4-19(5-2-18)11-20-6-7-20/h1-2,4-5,9-10,12,14-16,20H,6-7,11,13H2
InChIKeyFCLBSRGKRPMQSN-UHFFFAOYSA-N
MW439.53 g/mol
LogP7.31
Rot. Bonds4

About 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene

2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene (PubChem CID 177335887) has the molecular formula C28H19F2NS and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene.

Molecular Properties

Compound Name2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene
PubChem CID177335887
Molecular FormulaC28H19F2NS
Molecular Weight439.53 g/mol
Exact Mass439.12
IUPAC Name2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene
SMILESFc1cc(-c2ccc3c(c2)CC(C#Cc2ccc(CC4CC4)cc2)=C3)cc(F)c1N=C=S
InChIInChI=1S/C28H19F2NS/c29-26-15-25(16-27(30)28(26)31-17-32)23-10-9-22-12-21(13-24(22)14-23)8-3-18-1-4-19(5-2-18)11-20-6-7-20/h1-2,4-5,9-10,12,14-16,20H,6-7,11,13H2
InChIKeyFCLBSRGKRPMQSN-UHFFFAOYSA-N
XLogP7.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 57.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene?
The IUPAC name of 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene (CID 177335887) is 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene.
What is the SMILES notation for 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene?
The canonical SMILES for 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene is Fc1cc(-c2ccc3c(c2)CC(C#Cc2ccc(CC4CC4)cc2)=C3)cc(F)c1N=C=S.
What is the InChIKey of 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene?
The InChIKey is FCLBSRGKRPMQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2NS/c29-26-15-25(16-27(30)28(26)31-17-32)23-10-9-22-12-21(13-24(22)14-23)8-3-18-1-4-19(5-2-18)11-20-6-7-20/h1-2,4-5,9-10,12,14-16,20H,6-7,11,13H2.
What are the key properties of 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene?
2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene has a molecular weight of 439.53 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene is sourced from PubChem (CID 177335887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).