(5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone

C25H27ClF2N2O — CID 59003988

IUPAC(5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone
SMILESC=CCCCCN1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1ccc(Cl)cc12
InChIInChI=1S/C25H27ClF2N2O/c1-2-3-4-5-13-29-14-11-25(12-15-29)17-30(22-10-9-18(26)16-19(22)25)24(31)23-20(27)7-6-8-21(23)28/h2,6-10,16H,1,3-5,11-15,17H2
InChIKeyFTEKCKZKWPDXJH-UHFFFAOYSA-N
MW444.95 g/mol
LogP5.97
Rot. Bonds6

About (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone

(5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone (PubChem CID 59003988) has the molecular formula C25H27ClF2N2O and a molecular weight of 444.95 g/mol. Its IUPAC name is (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name(5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone
PubChem CID59003988
Molecular FormulaC25H27ClF2N2O
Molecular Weight444.95 g/mol
Exact Mass444.18
IUPAC Name(5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone
SMILESC=CCCCCN1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1ccc(Cl)cc12
InChIInChI=1S/C25H27ClF2N2O/c1-2-3-4-5-13-29-14-11-25(12-15-29)17-30(22-10-9-18(26)16-19(22)25)24(31)23-20(27)7-6-8-21(23)28/h2,6-10,16H,1,3-5,11-15,17H2
InChIKeyFTEKCKZKWPDXJH-UHFFFAOYSA-N
XLogP5.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone?
The IUPAC name of (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone (CID 59003988) is (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone.
What is the SMILES notation for (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone?
The canonical SMILES for (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone is C=CCCCCN1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1ccc(Cl)cc12.
What is the InChIKey of (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone?
The InChIKey is FTEKCKZKWPDXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N2O/c1-2-3-4-5-13-29-14-11-25(12-15-29)17-30(22-10-9-18(26)16-19(22)25)24(31)23-20(27)7-6-8-21(23)28/h2,6-10,16H,1,3-5,11-15,17H2.
What are the key properties of (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone?
(5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone has a molecular weight of 444.95 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 59003988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).