[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone

C27H24ClF2N3O — CID 53344965

IUPAC[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC2(CCN(C/C=C/c3ccc(F)cc3F)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C27H24ClF2N3O/c28-21-4-6-25-23(16-21)27(18-33(25)26(34)20-7-11-31-12-8-20)9-14-32(15-10-27)13-1-2-19-3-5-22(29)17-24(19)30/h1-8,11-12,16-17H,9-10,13-15,18H2/b2-1+
InChIKeyOILYFVIFAUQXGU-OWOJBTEDSA-N
MW479.96 g/mol
LogP5.72
Rot. Bonds4

About [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone

[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone (PubChem CID 53344965) has the molecular formula C27H24ClF2N3O and a molecular weight of 479.96 g/mol. Its IUPAC name is [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone
PubChem CID53344965
Molecular FormulaC27H24ClF2N3O
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC2(CCN(C/C=C/c3ccc(F)cc3F)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C27H24ClF2N3O/c28-21-4-6-25-23(16-21)27(18-33(25)26(34)20-7-11-31-12-8-20)9-14-32(15-10-27)13-1-2-19-3-5-22(29)17-24(19)30/h1-8,11-12,16-17H,9-10,13-15,18H2/b2-1+
InChIKeyOILYFVIFAUQXGU-OWOJBTEDSA-N
XLogP5.72
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone (CID 53344965) is [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC2(CCN(C/C=C/c3ccc(F)cc3F)CC2)c2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone?
The InChIKey is OILYFVIFAUQXGU-OWOJBTEDSA-N. The full InChI is InChI=1S/C27H24ClF2N3O/c28-21-4-6-25-23(16-21)27(18-33(25)26(34)20-7-11-31-12-8-20)9-14-32(15-10-27)13-1-2-19-3-5-22(29)17-24(19)30/h1-8,11-12,16-17H,9-10,13-15,18H2/b2-1+.
What are the key properties of [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone?
[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone has a molecular weight of 479.96 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 53344965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).