5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

C31H27Cl2F3N4O — CID 144877489

About 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 144877489) has the molecular formula C31H27Cl2F3N4O and a molecular weight of 599.48 g/mol. Its IUPAC name is 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• PubChem CID: 144877489
• Molecular Formula: C31H27Cl2F3N4O
• Molecular Weight: 599.48 g/mol
• Exact Mass: 598.15
• IUPAC Name: 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• SMILES: C#Cc1ccc(/C=C/CN2CCC3(CC2)CN(C(=O)NCc2ccnc(Cl)c2)c2cc(C(F)(F)F)c(Cl)cc23)cc1
• InChI: InChI=1S/C31H27Cl2F3N4O/c1-2-21-5-7-22(8-6-21)4-3-13-39-14-10-30(11-15-39)20-40(29(41)38-19-23-9-12-37-28(33)16-23)27-18-24(31(34,35)36)26(32)17-25(27)30/h1,3-9,12,16-18H,10-11,13-15,19-20H2,(H,38,41)/b4-3+
• InChIKey: QAIWNHKMWYRMQN-ONEGZZNKSA-N
• XLogP: 7.17
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The IUPAC name of 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 144877489) is 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The canonical SMILES for 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is C#Cc1ccc(/C=C/CN2CCC3(CC2)CN(C(=O)NCc2ccnc(Cl)c2)c2cc(C(F)(F)F)c(Cl)cc23)cc1.

What is the InChIKey of 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The InChIKey is QAIWNHKMWYRMQN-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H27Cl2F3N4O/c1-2-21-5-7-22(8-6-21)4-3-13-39-14-10-30(11-15-39)20-40(29(41)38-19-23-9-12-37-28(33)16-23)27-18-24(31(34,35)36)26(32)17-25(27)30/h1,3-9,12,16-18H,10-11,13-15,19-20H2,(H,38,41)/b4-3+.

What are the key properties of 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 599.48 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[(E)-3-(4-ethynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 144877489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).