[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane

C31H37Cl2F5N4OS — CID 144877475

About [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane

[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane (PubChem CID 144877475) has the molecular formula C31H37Cl2F5N4OS and a molecular weight of 679.63 g/mol. Its IUPAC name is [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane.

Molecular Properties

• Compound Name: [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane
• PubChem CID: 144877475
• Molecular Formula: C31H37Cl2F5N4OS
• Molecular Weight: 679.63 g/mol
• Exact Mass: 678.20
• IUPAC Name: [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane
• SMILES: CC.CN1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(S(F)(F)(F)(F)F)ccc21.O=CNCc1ccnc(Cl)c1
• InChI: InChI=1S/C22H24ClF5N2S.C7H7ClN2O.C2H6/c1-29-16-22(20-15-19(8-9-21(20)29)31(24,25,26,27)28)10-13-30(14-11-22)12-2-3-17-4-6-18(23)7-5-17;8-7-3-6(1-2-10-7)4-9-5-11;1-2/h2-9,15H,10-14,16H2,1H3;1-3,5H,4H2,(H,9,11);1-2H3/b3-2+
• InChIKey: XGHYVCPMPWSBNS-WTVBWJGASA-N
• XLogP: 9.50
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.63
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane?

The IUPAC name of [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane (CID 144877475) is [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane.

What is the SMILES notation for [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane?

The canonical SMILES for [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane is CC.CN1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(S(F)(F)(F)(F)F)ccc21.O=CNCc1ccnc(Cl)c1.

What is the InChIKey of [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane?

The InChIKey is XGHYVCPMPWSBNS-WTVBWJGASA-N. The full InChI is InChI=1S/C22H24ClF5N2S.C7H7ClN2O.C2H6/c1-29-16-22(20-15-19(8-9-21(20)29)31(24,25,26,27)28)10-13-30(14-11-22)12-2-3-17-4-6-18(23)7-5-17;8-7-3-6(1-2-10-7)4-9-5-11;1-2/h2-9,15H,10-14,16H2,1H3;1-3,5H,4H2,(H,9,11);1-2H3/b3-2+;;.

What are the key properties of [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane?

[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane has a molecular weight of 679.63 g/mol, XLogP of 9.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylspiro[2H-indole-3,4'-piperidine]-5-yl]-pentafluoro-λ6-sulfane;N-[(2-chloro-4-pyridinyl)methyl]formamide;ethane is sourced from PubChem (CID 144877475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).