(2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

C28H22Cl2F5N3O — CID 53346058

IUPAC(2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESCc1cc(C(=O)N2CC3(CCN(C/C=C/c4c(F)c(F)c(F)c(F)c4F)CC3)c3cc(Cl)ccc32)cc(Cl)n1
InChIInChI=1S/C28H22Cl2F5N3O/c1-15-11-16(12-21(30)36-15)27(39)38-14-28(19-13-17(29)4-5-20(19)38)6-9-37(10-7-28)8-2-3-18-22(31)24(33)26(35)25(34)23(18)32/h2-5,11-13H,6-10,14H2,1H3/b3-2+
InChIKeyFSTHSUHLUITXND-NSCUHMNNSA-N
MW582.40 g/mol
LogP7.10
Rot. Bonds4

About (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

(2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 53346058) has the molecular formula C28H22Cl2F5N3O and a molecular weight of 582.40 g/mol. Its IUPAC name is (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
PubChem CID53346058
Molecular FormulaC28H22Cl2F5N3O
Molecular Weight582.40 g/mol
Exact Mass581.11
IUPAC Name(2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESCc1cc(C(=O)N2CC3(CCN(C/C=C/c4c(F)c(F)c(F)c(F)c4F)CC3)c3cc(Cl)ccc32)cc(Cl)n1
InChIInChI=1S/C28H22Cl2F5N3O/c1-15-11-16(12-21(30)36-15)27(39)38-14-28(19-13-17(29)4-5-20(19)38)6-9-37(10-7-28)8-2-3-18-22(31)24(33)26(35)25(34)23(18)32/h2-5,11-13H,6-10,14H2,1H3/b3-2+
InChIKeyFSTHSUHLUITXND-NSCUHMNNSA-N
XLogP7.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.40
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 53346058) is (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is Cc1cc(C(=O)N2CC3(CCN(C/C=C/c4c(F)c(F)c(F)c(F)c4F)CC3)c3cc(Cl)ccc32)cc(Cl)n1.
What is the InChIKey of (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is FSTHSUHLUITXND-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H22Cl2F5N3O/c1-15-11-16(12-21(30)36-15)27(39)38-14-28(19-13-17(29)4-5-20(19)38)6-9-37(10-7-28)8-2-3-18-22(31)24(33)26(35)25(34)23(18)32/h2-5,11-13H,6-10,14H2,1H3/b3-2+.
What are the key properties of (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 582.40 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methyl-4-pyridinyl)-[5-chloro-1'-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 53346058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).