3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile

C23H23FN2O — CID 156877380

IUPAC3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C#N)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C23H23FN2O/c1-13(2)23-22(16-9-15(10-16)12-25)19-11-18(27)5-7-21(19)26(23)17-4-6-20(24)14(3)8-17/h4-8,11,13,15-16,27H,9-10H2,1-3H3
InChIKeyCRBXSRPTBIMVPG-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.92
Rot. Bonds3

About 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile

3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile (PubChem CID 156877380) has the molecular formula C23H23FN2O and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile
PubChem CID156877380
Molecular FormulaC23H23FN2O
Molecular Weight362.45 g/mol
Exact Mass362.18
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C#N)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C23H23FN2O/c1-13(2)23-22(16-9-15(10-16)12-25)19-11-18(27)5-7-21(19)26(23)17-4-6-20(24)14(3)8-17/h4-8,11,13,15-16,27H,9-10H2,1-3H3
InChIKeyCRBXSRPTBIMVPG-UHFFFAOYSA-N
XLogP5.92
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile (CID 156877380) is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile is Cc1cc(-n2c(C(C)C)c(C3CC(C#N)C3)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile?
The InChIKey is CRBXSRPTBIMVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O/c1-13(2)23-22(16-9-15(10-16)12-25)19-11-18(27)5-7-21(19)26(23)17-4-6-20(24)14(3)8-17/h4-8,11,13,15-16,27H,9-10H2,1-3H3.
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile?
3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile has a molecular weight of 362.45 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 156877380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).