1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone

C28H24F3N3O4 — CID 171685485

IUPAC1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone
SMILESCc1c(C(=O)N2CCC3(CC2)CN(C(=O)Cc2ccc([N+](=O)[O-])cc2F)c2ccccc23)ccc(F)c1F
InChIInChI=1S/C28H24F3N3O4/c1-17-20(8-9-22(29)26(17)31)27(36)32-12-10-28(11-13-32)16-33(24-5-3-2-4-21(24)28)25(35)14-18-6-7-19(34(37)38)15-23(18)30/h2-9,15H,10-14,16H2,1H3
InChIKeyQWHWDKJCYFCCHJ-UHFFFAOYSA-N
MW523.51 g/mol
LogP5.08
Rot. Bonds4

About 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone

1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone (PubChem CID 171685485) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone
PubChem CID171685485
Molecular FormulaC28H24F3N3O4
Molecular Weight523.51 g/mol
Exact Mass523.17
IUPAC Name1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone
SMILESCc1c(C(=O)N2CCC3(CC2)CN(C(=O)Cc2ccc([N+](=O)[O-])cc2F)c2ccccc23)ccc(F)c1F
InChIInChI=1S/C28H24F3N3O4/c1-17-20(8-9-22(29)26(17)31)27(36)32-12-10-28(11-13-32)16-33(24-5-3-2-4-21(24)28)25(35)14-18-6-7-19(34(37)38)15-23(18)30/h2-9,15H,10-14,16H2,1H3
InChIKeyQWHWDKJCYFCCHJ-UHFFFAOYSA-N
XLogP5.08
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone?
The IUPAC name of 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone (CID 171685485) is 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone?
The canonical SMILES for 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone is Cc1c(C(=O)N2CCC3(CC2)CN(C(=O)Cc2ccc([N+](=O)[O-])cc2F)c2ccccc23)ccc(F)c1F.
What is the InChIKey of 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone?
The InChIKey is QWHWDKJCYFCCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c1-17-20(8-9-22(29)26(17)31)27(36)32-12-10-28(11-13-32)16-33(24-5-3-2-4-21(24)28)25(35)14-18-6-7-19(34(37)38)15-23(18)30/h2-9,15H,10-14,16H2,1H3.
What are the key properties of 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone?
1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone has a molecular weight of 523.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(3,4-difluoro-2-methylbenzoyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-(2-fluoro-4-nitrophenyl)ethanone is sourced from PubChem (CID 171685485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).