3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one

C32H34F2N2O — CID 123841173

IUPAC3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one
SMILESCC(Cc1ccc(CCCC2CCCCC2)cc1)C(=O)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIInChI=1S/C32H34F2N2O/c1-21(19-24-15-13-23(14-16-24)10-5-9-22-7-3-2-4-8-22)32(37)31-27-20-25(17-18-29(27)35-36-31)26-11-6-12-28(33)30(26)34/h6,11-18,20-22H,2-5,7-10,19H2,1H3,(H,35,36)
InChIKeyWFWHTBPLGVGOII-UHFFFAOYSA-N
MW500.63 g/mol
LogP8.47
Rot. Bonds9

About 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one

3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one (PubChem CID 123841173) has the molecular formula C32H34F2N2O and a molecular weight of 500.63 g/mol. Its IUPAC name is 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one
PubChem CID123841173
Molecular FormulaC32H34F2N2O
Molecular Weight500.63 g/mol
Exact Mass500.26
IUPAC Name3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one
SMILESCC(Cc1ccc(CCCC2CCCCC2)cc1)C(=O)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIInChI=1S/C32H34F2N2O/c1-21(19-24-15-13-23(14-16-24)10-5-9-22-7-3-2-4-8-22)32(37)31-27-20-25(17-18-29(27)35-36-31)26-11-6-12-28(33)30(26)34/h6,11-18,20-22H,2-5,7-10,19H2,1H3,(H,35,36)
InChIKeyWFWHTBPLGVGOII-UHFFFAOYSA-N
XLogP8.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one (CID 123841173) is 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one is CC(Cc1ccc(CCCC2CCCCC2)cc1)C(=O)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12.
What is the InChIKey of 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one?
The InChIKey is WFWHTBPLGVGOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N2O/c1-21(19-24-15-13-23(14-16-24)10-5-9-22-7-3-2-4-8-22)32(37)31-27-20-25(17-18-29(27)35-36-31)26-11-6-12-28(33)30(26)34/h6,11-18,20-22H,2-5,7-10,19H2,1H3,(H,35,36).
What are the key properties of 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one?
3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one has a molecular weight of 500.63 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyclohexylpropyl)phenyl]-1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 123841173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).