2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile

C24H30FN3O — CID 134563454

IUPAC2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile
SMILESCC(C)=C1CCC(N2CCC(N3C(=O)C(CC#N)c4cc(F)ccc43)CC2)CC1
InChIInChI=1S/C24H30FN3O/c1-16(2)17-3-6-19(7-4-17)27-13-10-20(11-14-27)28-23-8-5-18(25)15-22(23)21(9-12-26)24(28)29/h5,8,15,19-21H,3-4,6-7,9-11,13-14H2,1-2H3
InChIKeyCYECSYBECWAWGT-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.91
Rot. Bonds3

About 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile

2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile (PubChem CID 134563454) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile
PubChem CID134563454
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC Name2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile
SMILESCC(C)=C1CCC(N2CCC(N3C(=O)C(CC#N)c4cc(F)ccc43)CC2)CC1
InChIInChI=1S/C24H30FN3O/c1-16(2)17-3-6-19(7-4-17)27-13-10-20(11-14-27)28-23-8-5-18(25)15-22(23)21(9-12-26)24(28)29/h5,8,15,19-21H,3-4,6-7,9-11,13-14H2,1-2H3
InChIKeyCYECSYBECWAWGT-UHFFFAOYSA-N
XLogP4.91
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile (CID 134563454) is 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile is CC(C)=C1CCC(N2CCC(N3C(=O)C(CC#N)c4cc(F)ccc43)CC2)CC1.
What is the InChIKey of 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile?
The InChIKey is CYECSYBECWAWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O/c1-16(2)17-3-6-19(7-4-17)27-13-10-20(11-14-27)28-23-8-5-18(25)15-22(23)21(9-12-26)24(28)29/h5,8,15,19-21H,3-4,6-7,9-11,13-14H2,1-2H3.
What are the key properties of 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile?
2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile has a molecular weight of 395.52 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile is sourced from PubChem (CID 134563454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).