4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C88H93F3N12O2S — CID 161371581

About 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 161371581) has the molecular formula C88H93F3N12O2S and a molecular weight of 1439.85 g/mol. Its IUPAC name is 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 161371581
• Molecular Formula: C88H93F3N12O2S
• Molecular Weight: 1439.85 g/mol
• Exact Mass: 1438.72
• IUPAC Name: 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(C(F)(F)F)nc1.CCCc1ccc(/C(C)=C/n2c3c(c4cc(C)ccc42)CN(C)CC3)cn1.Cc1ccc(C#Cn2c3c(c4cc(C)ccc42)CN(C)CC3)nc1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)cc2)CCN(C)C1
• InChI: InChI=1S/C24H29N3.C22H22F3N3.C21H21N3O2S.C21H21N3/c1-5-6-20-9-8-19(14-25-20)18(3)15-27-23-10-7-17(2)13-21(23)22-16-26(4)12-11-24(22)27;1-14-4-6-19-17(10-14)18-13-27(3)9-8-20(18)28(19)12-15(2)16-5-7-21(26-11-16)22(23,24)25;1-15-3-8-20-18(13-15)19-14-23(2)11-10-21(19)24(20)12-9-16-4-6-17(7-5-16)27(22,25)26;1-15-5-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-4-16(2)13-22-17/h7-10,13-15H,5-6,11-12,16H2,1-4H3;4-7,10-12H,8-9,13H2,1-3H3;3-8,13H,10-11,14H2,1-2H3,(H2,22,25,26);4-7,12-13H,9-10,14H2,1-3H3/b18-15+;15-12+
• InChIKey: VQNKDCXIGUMMBS-XGKGWJRNSA-N
• XLogP: 16.61
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.85
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 161371581) is 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(C(F)(F)F)nc1.CCCc1ccc(/C(C)=C/n2c3c(c4cc(C)ccc42)CN(C)CC3)cn1.Cc1ccc(C#Cn2c3c(c4cc(C)ccc42)CN(C)CC3)nc1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)cc2)CCN(C)C1.

What is the InChIKey of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is VQNKDCXIGUMMBS-XGKGWJRNSA-N. The full InChI is InChI=1S/C24H29N3.C22H22F3N3.C21H21N3O2S.C21H21N3/c1-5-6-20-9-8-19(14-25-20)18(3)15-27-23-10-7-17(2)13-21(23)22-16-26(4)12-11-24(22)27;1-14-4-6-19-17(10-14)18-13-27(3)9-8-20(18)28(19)12-15(2)16-5-7-21(26-11-16)22(23,24)25;1-15-3-8-20-18(13-15)19-14-23(2)11-10-21(19)24(20)12-9-16-4-6-17(7-5-16)27(22,25)26;1-15-5-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-4-16(2)13-22-17/h7-10,13-15H,5-6,11-12,16H2,1-4H3;4-7,10-12H,8-9,13H2,1-3H3;3-8,13H,10-11,14H2,1-2H3,(H2,22,25,26);4-7,12-13H,9-10,14H2,1-3H3/b18-15+;15-12+;;.

What are the key properties of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1439.85 g/mol, XLogP of 16.61, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;2,8-dimethyl-5-[2-(5-methyl-2-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 161371581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).