1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile

C28H33F2N3O2 — CID 143510959

IUPAC1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile
SMILESCC(C)(C)CC(O)CNc1ccc(-c2c(C#N)c3ccc(OCC(F)F)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H33F2N3O2/c1-28(2,3)14-21(34)16-32-19-9-7-18(8-10-19)27-24(15-31)23-12-11-22(35-17-26(29)30)13-25(23)33(27)20-5-4-6-20/h7-13,20-21,26,32,34H,4-6,14,16-17H2,1-3H3
InChIKeyVVFVPHYESYVORQ-UHFFFAOYSA-N
MW481.59 g/mol
LogP6.76
Rot. Bonds9

About 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile

1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile (PubChem CID 143510959) has the molecular formula C28H33F2N3O2 and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile
PubChem CID143510959
Molecular FormulaC28H33F2N3O2
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile
SMILESCC(C)(C)CC(O)CNc1ccc(-c2c(C#N)c3ccc(OCC(F)F)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H33F2N3O2/c1-28(2,3)14-21(34)16-32-19-9-7-18(8-10-19)27-24(15-31)23-12-11-22(35-17-26(29)30)13-25(23)33(27)20-5-4-6-20/h7-13,20-21,26,32,34H,4-6,14,16-17H2,1-3H3
InChIKeyVVFVPHYESYVORQ-UHFFFAOYSA-N
XLogP6.76
TPSA70.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile (CID 143510959) is 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile is CC(C)(C)CC(O)CNc1ccc(-c2c(C#N)c3ccc(OCC(F)F)cc3n2C2CCC2)cc1.
What is the InChIKey of 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile?
The InChIKey is VVFVPHYESYVORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O2/c1-28(2,3)14-21(34)16-32-19-9-7-18(8-10-19)27-24(15-31)23-12-11-22(35-17-26(29)30)13-25(23)33(27)20-5-4-6-20/h7-13,20-21,26,32,34H,4-6,14,16-17H2,1-3H3.
What are the key properties of 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile?
1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile has a molecular weight of 481.59 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 143510959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).