2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

C81H83N11S — CID 158538038

About 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 158538038) has the molecular formula C81H83N11S and a molecular weight of 1242.70 g/mol. Its IUPAC name is 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
• PubChem CID: 158538038
• Molecular Formula: C81H83N11S
• Molecular Weight: 1242.70 g/mol
• Exact Mass: 1241.66
• IUPAC Name: 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
• SMILES: Cc1cc(C#Cc2ccc(C)nc2)c2[nH]c3c(c2c1)CN(C)CC3.Cc1cc(C#Cc2cccs2)c2[nH]c3c(c2c1)CN(C)CC3.Cc1cc(C#Cc2ccncc2)c2[nH]c3c(c2c1)CN(C)CC3.Cc1cc(CCc2ccc(C)nc2)c2[nH]c3c(c2c1)CN(C)CC3
• InChI: InChI=1S/C21H25N3.C21H21N3.C20H19N3.C19H18N2S/c2*1-14-10-17(7-6-16-5-4-15(2)22-12-16)21-18(11-14)19-13-24(3)9-8-20(19)23-21;1-14-11-16(4-3-15-5-8-21-9-6-15)20-17(12-14)18-13-23(2)10-7-19(18)22-20;1-13-10-14(5-6-15-4-3-9-22-15)19-16(11-13)17-12-21(2)8-7-18(17)20-19/h4-5,10-12,23H,6-9,13H2,1-3H3;4-5,10-12,23H,8-9,13H2,1-3H3;5-6,8-9,11-12,22H,7,10,13H2,1-2H3;3-4,9-11,20H,7-8,12H2,1-2H3
• InChIKey: HOEJEKZEEHSNQH-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1242.70
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?

The IUPAC name of 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 158538038) is 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.

What is the SMILES notation for 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?

The canonical SMILES for 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is Cc1cc(C#Cc2ccc(C)nc2)c2[nH]c3c(c2c1)CN(C)CC3.Cc1cc(C#Cc2cccs2)c2[nH]c3c(c2c1)CN(C)CC3.Cc1cc(C#Cc2ccncc2)c2[nH]c3c(c2c1)CN(C)CC3.Cc1cc(CCc2ccc(C)nc2)c2[nH]c3c(c2c1)CN(C)CC3.

What is the InChIKey of 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?

The InChIKey is HOEJEKZEEHSNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.C21H21N3.C20H19N3.C19H18N2S/c2*1-14-10-17(7-6-16-5-4-15(2)22-12-16)21-18(11-14)19-13-24(3)9-8-20(19)23-21;1-14-11-16(4-3-15-5-8-21-9-6-15)20-17(12-14)18-13-23(2)10-7-19(18)22-20;1-13-10-14(5-6-15-4-3-9-22-15)19-16(11-13)17-12-21(2)8-7-18(17)20-19/h4-5,10-12,23H,6-9,13H2,1-3H3;4-5,10-12,23H,8-9,13H2,1-3H3;5-6,8-9,11-12,22H,7,10,13H2,1-2H3;3-4,9-11,20H,7-8,12H2,1-2H3.

What are the key properties of 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?

2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 1242.70 g/mol, XLogP of 14.70, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 158538038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).