3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine

C35H51ClN2 — CID 168972420

About 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine

3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine (PubChem CID 168972420) has the molecular formula C35H51ClN2 and a molecular weight of 535.26 g/mol. Its IUPAC name is 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine.

Molecular Properties

• Compound Name: 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine
• PubChem CID: 168972420
• Molecular Formula: C35H51ClN2
• Molecular Weight: 535.26 g/mol
• Exact Mass: 534.37
• IUPAC Name: 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine
• SMILES: C=C(C)CCC.CC/C=N/C(C)=C/CC.CCCCc1c([C@@H](C)c2ccc(C)cc2)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C21H24ClN.C8H15N.C6H12/c1-4-5-6-18-19-13-17(22)11-12-20(19)23-21(18)15(3)16-9-7-14(2)8-10-16;1-4-6-8(3)9-7-5-2;1-4-5-6(2)3/h7-13,15,23H,4-6H2,1-3H3;6-7H,4-5H2,1-3H3;2,4-5H2,1,3H3/b;8-6+,9-7+;/t15-;;/m0../s1
• InChIKey: JYDSRXRJCFLFGI-FFXLEROPSA-N
• XLogP: 11.77
• TPSA: 28.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.26
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine?

The IUPAC name of 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine (CID 168972420) is 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine.

What is the SMILES notation for 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine?

The canonical SMILES for 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine is C=C(C)CCC.CC/C=N/C(C)=C/CC.CCCCc1c([C@@H](C)c2ccc(C)cc2)[nH]c2ccc(Cl)cc12.

What is the InChIKey of 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine?

The InChIKey is JYDSRXRJCFLFGI-FFXLEROPSA-N. The full InChI is InChI=1S/C21H24ClN.C8H15N.C6H12/c1-4-5-6-18-19-13-17(22)11-12-20(19)23-21(18)15(3)16-9-7-14(2)8-10-16;1-4-6-8(3)9-7-5-2;1-4-5-6(2)3/h7-13,15,23H,4-6H2,1-3H3;6-7H,4-5H2,1-3H3;2,4-5H2,1,3H3/b;8-6+,9-7+;/t15-;;/m0../s1.

What are the key properties of 3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine?

3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine has a molecular weight of 535.26 g/mol, XLogP of 11.77, 10 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-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine is sourced from PubChem (CID 168972420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).