5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane

C69H75FN8O2S2 — CID 158229774

About 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane

5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane (PubChem CID 158229774) has the molecular formula C69H75FN8O2S2 and a molecular weight of 1131.54 g/mol. Its IUPAC name is 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane.

Molecular Properties

• Compound Name: 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane
• PubChem CID: 158229774
• Molecular Formula: C69H75FN8O2S2
• Molecular Weight: 1131.54 g/mol
• Exact Mass: 1130.54
• IUPAC Name: 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane
• SMILES: C.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(F)cc1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)s2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)C(c2ccccc2)N(C)CC1
• InChI: InChI=1S/C27H29N3.C22H23FN2.C19H19N3O2S2.CH4/c1-19-9-12-25-24(17-19)23-14-15-29(3)26(22-7-5-4-6-8-22)27(23)30(25)16-13-21-11-10-20(2)28-18-21;1-15-4-9-21-19(12-15)20-14-24(3)11-10-22(20)25(21)13-16(2)17-5-7-18(23)8-6-17;1-13-3-5-17-15(11-13)16-12-21(2)9-8-18(16)22(17)10-7-14-4-6-19(25-14)26(20,23)24;/h4-12,17-18,26H,13-16H2,1-3H3;4-9,12-13H,10-11,14H2,1-3H3;3-6,11H,8-9,12H2,1-2H3,(H2,20,23,24);1H4/b;16-13+
• InChIKey: GEFTVQYWOIZYKY-FLDYAGOFSA-N
• XLogP: 13.71
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.54
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane?

The IUPAC name of 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane (CID 158229774) is 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane.

What is the SMILES notation for 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane?

The canonical SMILES for 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane is C.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(F)cc1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)s2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)C(c2ccccc2)N(C)CC1.

What is the InChIKey of 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane?

The InChIKey is GEFTVQYWOIZYKY-FLDYAGOFSA-N. The full InChI is InChI=1S/C27H29N3.C22H23FN2.C19H19N3O2S2.CH4/c1-19-9-12-25-24(17-19)23-14-15-29(3)26(22-7-5-4-6-8-22)27(23)30(25)16-13-21-11-10-20(2)28-18-21;1-15-4-9-21-19(12-15)20-14-24(3)11-10-22(20)25(21)13-16(2)17-5-7-18(23)8-6-17;1-13-3-5-17-15(11-13)16-12-21(2)9-8-18(16)22(17)10-7-14-4-6-19(25-14)26(20,23)24;/h4-12,17-18,26H,13-16H2,1-3H3;4-9,12-13H,10-11,14H2,1-3H3;3-6,11H,8-9,12H2,1-2H3,(H2,20,23,24);1H4/b;16-13+;;.

What are the key properties of 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane?

5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane has a molecular weight of 1131.54 g/mol, XLogP of 13.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,6-dimethyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-1-phenyl-3,4-dihydro-1H-pyrido[3,4-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;methane is sourced from PubChem (CID 158229774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).