4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole

C31H32F2N2O — CID 144710244

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESC=CC1(c2ccc(-c3cn(CC4CCC(F)(F)CC4)c4cc(-c5c(C)noc5C)ccc34)cc2)CC1
InChIInChI=1S/C31H32F2N2O/c1-4-30(15-16-30)25-8-5-23(6-9-25)27-19-35(18-22-11-13-31(32,33)14-12-22)28-17-24(7-10-26(27)28)29-20(2)34-36-21(29)3/h4-10,17,19,22H,1,11-16,18H2,2-3H3
InChIKeyKWSKKJXAPGNUOG-UHFFFAOYSA-N
MW486.61 g/mol
LogP8.62
Rot. Bonds6

About 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 144710244) has the molecular formula C31H32F2N2O and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID144710244
Molecular FormulaC31H32F2N2O
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESC=CC1(c2ccc(-c3cn(CC4CCC(F)(F)CC4)c4cc(-c5c(C)noc5C)ccc34)cc2)CC1
InChIInChI=1S/C31H32F2N2O/c1-4-30(15-16-30)25-8-5-23(6-9-25)27-19-35(18-22-11-13-31(32,33)14-12-22)28-17-24(7-10-26(27)28)29-20(2)34-36-21(29)3/h4-10,17,19,22H,1,11-16,18H2,2-3H3
InChIKeyKWSKKJXAPGNUOG-UHFFFAOYSA-N
XLogP8.62
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole (CID 144710244) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole is C=CC1(c2ccc(-c3cn(CC4CCC(F)(F)CC4)c4cc(-c5c(C)noc5C)ccc34)cc2)CC1.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KWSKKJXAPGNUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O/c1-4-30(15-16-30)25-8-5-23(6-9-25)27-19-35(18-22-11-13-31(32,33)14-12-22)28-17-24(7-10-26(27)28)29-20(2)34-36-21(29)3/h4-10,17,19,22H,1,11-16,18H2,2-3H3.
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 486.61 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 144710244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).