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

C29H27ClF3N3O2 — CID 53344851

IUPAC(2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESCc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(OC(F)(F)F)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C29H27ClF3N3O2/c1-20-4-9-25-24(17-20)28(19-36(25)27(37)22-10-13-34-26(30)18-22)11-15-35(16-12-28)14-2-3-21-5-7-23(8-6-21)38-29(31,32)33/h2-10,13,17-18H,11-12,14-16,19H2,1H3/b3-2+
InChIKeySSLFNJJXAKDKSP-NSCUHMNNSA-N
MW542.00 g/mol
LogP6.65
Rot. Bonds5

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

(2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 53344851) has the molecular formula C29H27ClF3N3O2 and a molecular weight of 542.00 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
PubChem CID53344851
Molecular FormulaC29H27ClF3N3O2
Molecular Weight542.00 g/mol
Exact Mass541.17
IUPAC Name(2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
SMILESCc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(OC(F)(F)F)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C29H27ClF3N3O2/c1-20-4-9-25-24(17-20)28(19-36(25)27(37)22-10-13-34-26(30)18-22)11-15-35(16-12-28)14-2-3-21-5-7-23(8-6-21)38-29(31,32)33/h2-10,13,17-18H,11-12,14-16,19H2,1H3/b3-2+
InChIKeySSLFNJJXAKDKSP-NSCUHMNNSA-N
XLogP6.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.00
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 53344851) is (2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is Cc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(OC(F)(F)F)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is SSLFNJJXAKDKSP-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H27ClF3N3O2/c1-20-4-9-25-24(17-20)28(19-36(25)27(37)22-10-13-34-26(30)18-22)11-15-35(16-12-28)14-2-3-21-5-7-23(8-6-21)38-29(31,32)33/h2-10,13,17-18H,11-12,14-16,19H2,1H3/b3-2+.
What are the key properties of (2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 542.00 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-[5-methyl-1'-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 53344851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).