2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C98H105N13S — CID 160741150

About 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 160741150) has the molecular formula C98H105N13S and a molecular weight of 1497.08 g/mol. Its IUPAC name is 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 160741150
• Molecular Formula: C98H105N13S
• Molecular Weight: 1497.08 g/mol
• Exact Mass: 1495.83
• IUPAC Name: 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: C#Cc1cc(C)cc2c3c(n(C)c12)CCN(C)C3.C/C(=C\c1cc(C)cc2c3c(n(C)c12)CCN(C)C3)c1ccncc1.Cc1cc(-c2ccncc2)c2c(c1)c1c(n2C)CCN(C)C1.Cc1cc(C#Cc2ccc(C)nc2)c2c(c1)c1c(n2C)CCN(C)C1.Cc1cc(C#Cc2cccs2)c2[nH]c3c(c2c1)CN(C)CC3
• InChI: InChI=1S/C22H25N3.C22H23N3.C19H21N3.C19H18N2S.C16H18N2/c1-15-11-18(13-16(2)17-5-8-23-9-6-17)22-19(12-15)20-14-24(3)10-7-21(20)25(22)4;1-15-11-18(8-7-17-6-5-16(2)23-13-17)22-19(12-15)20-14-24(3)10-9-21(20)25(22)4;1-13-10-15(14-4-7-20-8-5-14)19-16(11-13)17-12-21(2)9-6-18(17)22(19)3;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;1-5-12-8-11(2)9-13-14-10-17(3)7-6-15(14)18(4)16(12)13/h5-6,8-9,11-13H,7,10,14H2,1-4H3;5-6,11-13H,9-10,14H2,1-4H3;4-5,7-8,10-11H,6,9,12H2,1-3H3;3-4,9-11,20H,7-8,12H2,1-2H3;1,8-9H,6-7,10H2,2-4H3/b16-13+
• InChIKey: RVPGDYUDDQMLRA-AKZXYVTRSA-N
• XLogP: 17.93
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.08
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 160741150) is 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C#Cc1cc(C)cc2c3c(n(C)c12)CCN(C)C3.C/C(=C\c1cc(C)cc2c3c(n(C)c12)CCN(C)C3)c1ccncc1.Cc1cc(-c2ccncc2)c2c(c1)c1c(n2C)CCN(C)C1.Cc1cc(C#Cc2ccc(C)nc2)c2c(c1)c1c(n2C)CCN(C)C1.Cc1cc(C#Cc2cccs2)c2[nH]c3c(c2c1)CN(C)CC3.

What is the InChIKey of 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is RVPGDYUDDQMLRA-AKZXYVTRSA-N. The full InChI is InChI=1S/C22H25N3.C22H23N3.C19H21N3.C19H18N2S.C16H18N2/c1-15-11-18(13-16(2)17-5-8-23-9-6-17)22-19(12-15)20-14-24(3)10-7-21(20)25(22)4;1-15-11-18(8-7-17-6-5-16(2)23-13-17)22-19(12-15)20-14-24(3)10-9-21(20)25(22)4;1-13-10-15(14-4-7-20-8-5-14)19-16(11-13)17-12-21(2)9-6-18(17)22(19)3;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;1-5-12-8-11(2)9-13-14-10-17(3)7-6-15(14)18(4)16(12)13/h5-6,8-9,11-13H,7,10,14H2,1-4H3;5-6,11-13H,9-10,14H2,1-4H3;4-5,7-8,10-11H,6,9,12H2,1-3H3;3-4,9-11,20H,7-8,12H2,1-2H3;1,8-9H,6-7,10H2,2-4H3/b16-13+;;;;.

What are the key properties of 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1497.08 g/mol, XLogP of 17.93, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;6-ethynyl-2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-pyridin-4-yl-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 160741150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).