3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine

C31H37ClF4N2 — CID 168972325

About 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine

3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine (PubChem CID 168972325) has the molecular formula C31H37ClF4N2 and a molecular weight of 549.10 g/mol. Its IUPAC name is 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine.

Molecular Properties

• Compound Name: 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
• PubChem CID: 168972325
• Molecular Formula: C31H37ClF4N2
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.26
• IUPAC Name: 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine
• SMILES: C=C(/C=C\N=C(/C)CCC)C(F)(F)F.CCCCc1c(C(C)c2ccc(C)c(F)c2)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C21H23ClFN.C10H14F3N/c1-4-5-6-17-18-12-16(22)9-10-20(18)24-21(17)14(3)15-8-7-13(2)19(23)11-15;1-4-5-9(3)14-7-6-8(2)10(11,12)13/h7-12,14,24H,4-6H2,1-3H3;6-7H,2,4-5H2,1,3H3/b;7-6-,14-9+
• InChIKey: SNSQSEARVFWGEA-IGXIFWQCSA-N
• XLogP: 10.64
• TPSA: 28.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine?

The IUPAC name of 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine (CID 168972325) is 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine.

What is the SMILES notation for 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine?

The canonical SMILES for 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine is C=C(/C=C\N=C(/C)CCC)C(F)(F)F.CCCCc1c(C(C)c2ccc(C)c(F)c2)[nH]c2ccc(Cl)cc12.

What is the InChIKey of 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine?

The InChIKey is SNSQSEARVFWGEA-IGXIFWQCSA-N. The full InChI is InChI=1S/C21H23ClFN.C10H14F3N/c1-4-5-6-17-18-12-16(22)9-10-20(18)24-21(17)14(3)15-8-7-13(2)19(23)11-15;1-4-5-9(3)14-7-6-8(2)10(11,12)13/h7-12,14,24H,4-6H2,1-3H3;6-7H,2,4-5H2,1,3H3/b;7-6-,14-9+.

What are the key properties of 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine?

3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine has a molecular weight of 549.10 g/mol, XLogP of 10.64, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-chloro-2-[1-(3-fluoro-4-methylphenyl)ethyl]-1H-indole;N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]pentan-2-imine is sourced from PubChem (CID 168972325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).