1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one

C23H23ClF2N2O2 — CID 59003991

IUPAC1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one
SMILESCCC(=O)CN1CCC2(CC1)CN(C(=O)c1cccc(F)c1F)c1ccc(Cl)cc12
InChIInChI=1S/C23H23ClF2N2O2/c1-2-16(29)13-27-10-8-23(9-11-27)14-28(20-7-6-15(24)12-18(20)23)22(30)17-4-3-5-19(25)21(17)26/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyWZGUYTWXXIQFJE-UHFFFAOYSA-N
MW432.90 g/mol
LogP4.59
Rot. Bonds4

About 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one

1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one (PubChem CID 59003991) has the molecular formula C23H23ClF2N2O2 and a molecular weight of 432.90 g/mol. Its IUPAC name is 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one.

Molecular Properties

Compound Name1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one
PubChem CID59003991
Molecular FormulaC23H23ClF2N2O2
Molecular Weight432.90 g/mol
Exact Mass432.14
IUPAC Name1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one
SMILESCCC(=O)CN1CCC2(CC1)CN(C(=O)c1cccc(F)c1F)c1ccc(Cl)cc12
InChIInChI=1S/C23H23ClF2N2O2/c1-2-16(29)13-27-10-8-23(9-11-27)14-28(20-7-6-15(24)12-18(20)23)22(30)17-4-3-5-19(25)21(17)26/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyWZGUYTWXXIQFJE-UHFFFAOYSA-N
XLogP4.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one?
The IUPAC name of 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one (CID 59003991) is 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one.
What is the SMILES notation for 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one?
The canonical SMILES for 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one is CCC(=O)CN1CCC2(CC1)CN(C(=O)c1cccc(F)c1F)c1ccc(Cl)cc12.
What is the InChIKey of 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one?
The InChIKey is WZGUYTWXXIQFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N2O2/c1-2-16(29)13-27-10-8-23(9-11-27)14-28(20-7-6-15(24)12-18(20)23)22(30)17-4-3-5-19(25)21(17)26/h3-7,12H,2,8-11,13-14H2,1H3.
What are the key properties of 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one?
1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one has a molecular weight of 432.90 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(2,3-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butan-2-one is sourced from PubChem (CID 59003991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).