1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one

C25H35FN2O — CID 70658258

IUPAC1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one
SMILESCC[C@@H](CN1CCC2(CC1)CN(CC(C)=O)c1ccc(F)cc12)[C@H]1C=C[C@H](C)C1
InChIInChI=1S/C25H35FN2O/c1-4-20(21-6-5-18(2)13-21)16-27-11-9-25(10-12-27)17-28(15-19(3)29)24-8-7-22(26)14-23(24)25/h5-8,14,18,20-21H,4,9-13,15-17H2,1-3H3/t18-,20-,21-/m0/s1
InChIKeySPGZCDGUJIIWKI-JBACZVJFSA-N
MW398.57 g/mol
LogP4.81
Rot. Bonds6

About 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one

1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one (PubChem CID 70658258) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one
PubChem CID70658258
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one
SMILESCC[C@@H](CN1CCC2(CC1)CN(CC(C)=O)c1ccc(F)cc12)[C@H]1C=C[C@H](C)C1
InChIInChI=1S/C25H35FN2O/c1-4-20(21-6-5-18(2)13-21)16-27-11-9-25(10-12-27)17-28(15-19(3)29)24-8-7-22(26)14-23(24)25/h5-8,14,18,20-21H,4,9-13,15-17H2,1-3H3/t18-,20-,21-/m0/s1
InChIKeySPGZCDGUJIIWKI-JBACZVJFSA-N
XLogP4.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.81
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 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one?
The IUPAC name of 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one (CID 70658258) is 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one.
What is the SMILES notation for 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one?
The canonical SMILES for 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one is CC[C@@H](CN1CCC2(CC1)CN(CC(C)=O)c1ccc(F)cc12)[C@H]1C=C[C@H](C)C1.
What is the InChIKey of 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one?
The InChIKey is SPGZCDGUJIIWKI-JBACZVJFSA-N. The full InChI is InChI=1S/C25H35FN2O/c1-4-20(21-6-5-18(2)13-21)16-27-11-9-25(10-12-27)17-28(15-19(3)29)24-8-7-22(26)14-23(24)25/h5-8,14,18,20-21H,4,9-13,15-17H2,1-3H3/t18-,20-,21-/m0/s1.
What are the key properties of 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one?
1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one has a molecular weight of 398.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1'-[(2R)-2-[(1R,4R)-4-methylcyclopent-2-en-1-yl]butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one is sourced from PubChem (CID 70658258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).