butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene

C58H95F3N4S — CID 142609597

About butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene

butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene (PubChem CID 142609597) has the molecular formula C58H95F3N4S and a molecular weight of 937.49 g/mol. Its IUPAC name is butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene.

Molecular Properties

• Compound Name: butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene
• PubChem CID: 142609597
• Molecular Formula: C58H95F3N4S
• Molecular Weight: 937.49 g/mol
• Exact Mass: 936.72
• IUPAC Name: butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene
• SMILES: C=CC.CCCC.CCCCC(C)Cc1ccc(C(S)=C(C)C)cc1.CCCN.CCNC(C)C(C)(C)C.CCc1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C23H25F3N2.C17H26S.C8H19N.C4H10.C3H9N.C3H6/c1-4-14-11-17(24)20(18(25)12-14)22-21-16(9-10-28(22)13-23(2,3)26)15-7-5-6-8-19(15)27-21;1-5-6-7-14(4)12-15-8-10-16(11-9-15)17(18)13(2)3;1-6-9-7(2)8(3,4)5;1-3-4-2;1-2-3-4;1-3-2/h5-8,11-12,22,27H,4,9-10,13H2,1-3H3;8-11,14,18H,5-7,12H2,1-4H3;7,9H,6H2,1-5H3;3-4H2,1-2H3;2-4H2,1H3;3H,1H2,2H3
• InChIKey: VIEBTXMIDHYZHR-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 57.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.49
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene?

The IUPAC name of butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene (CID 142609597) is butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene.

What is the SMILES notation for butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene?

The canonical SMILES for butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene is C=CC.CCCC.CCCCC(C)Cc1ccc(C(S)=C(C)C)cc1.CCCN.CCNC(C)C(C)(C)C.CCc1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(C)(C)F)c(F)c1.

What is the InChIKey of butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene?

The InChIKey is VIEBTXMIDHYZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2.C17H26S.C8H19N.C4H10.C3H9N.C3H6/c1-4-14-11-17(24)20(18(25)12-14)22-21-16(9-10-28(22)13-23(2,3)26)15-7-5-6-8-19(15)27-21;1-5-6-7-14(4)12-15-8-10-16(11-9-15)17(18)13(2)3;1-6-9-7(2)8(3,4)5;1-3-4-2;1-2-3-4;1-3-2/h5-8,11-12,22,27H,4,9-10,13H2,1-3H3;8-11,14,18H,5-7,12H2,1-4H3;7,9H,6H2,1-5H3;3-4H2,1-2H3;2-4H2,1H3;3H,1H2,2H3.

What are the key properties of butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene?

butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene has a molecular weight of 937.49 g/mol, XLogP of 16.82, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-(4-ethyl-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;N-ethyl-3,3-dimethylbutan-2-amine;2-methyl-1-[4-(2-methylhexyl)phenyl]prop-1-ene-1-thiol;propan-1-amine;prop-1-ene is sourced from PubChem (CID 142609597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).