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

C83H85ClN12S — CID 160508312

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

8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 160508312) has the molecular formula C83H85ClN12S and a molecular weight of 1318.20 g/mol. Its IUPAC name is 8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 160508312
• Molecular Formula: C83H85ClN12S
• Molecular Weight: 1318.20 g/mol
• Exact Mass: 1316.64
• IUPAC Name: 8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: C/C(=C\c1cc(C)cc2c3c(n(C)c12)CCN(C)C3)c1ccc(C)nc1.Cc1cc(C#Cc2ccncc2)c2c(c1)c1c(n2C)CCN(C)C1.Cc1cc(C#Cc2nccs2)c2[nH]c3c(c2c1)CN(C)CC3.Cc1ccc(C#Cc2cc(Cl)cc3c4c(n(C)c23)CCN(C)C4)cn1
• InChI: InChI=1S/C23H27N3.C21H20ClN3.C21H21N3.C18H17N3S/c1-15-10-19(12-16(2)18-7-6-17(3)24-13-18)23-20(11-15)21-14-25(4)9-8-22(21)26(23)5;1-14-4-5-15(12-23-14)6-7-16-10-17(22)11-18-19-13-24(2)9-8-20(19)25(3)21(16)18;1-15-12-17(5-4-16-6-9-22-10-7-16)21-18(13-15)19-14-23(2)11-8-20(19)24(21)3;1-12-9-13(3-4-17-19-6-8-22-17)18-14(10-12)15-11-21(2)7-5-16(15)20-18/h6-7,10-13H,8-9,14H2,1-5H3;4-5,10-12H,8-9,13H2,1-3H3;6-7,9-10,12-13H,8,11,14H2,1-3H3;6,8-10,20H,5,7,11H2,1-2H3/b16-12+
• InChIKey: QSSBUSJZCIZEMV-SYBKDYESSA-N
• XLogP: 15.25
• TPSA: 95.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.20
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 160508312) is 8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

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

The canonical SMILES for 8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C\c1cc(C)cc2c3c(n(C)c12)CCN(C)C3)c1ccc(C)nc1.Cc1cc(C#Cc2ccncc2)c2c(c1)c1c(n2C)CCN(C)C1.Cc1cc(C#Cc2nccs2)c2[nH]c3c(c2c1)CN(C)CC3.Cc1ccc(C#Cc2cc(Cl)cc3c4c(n(C)c23)CCN(C)C4)cn1.

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

The InChIKey is QSSBUSJZCIZEMV-SYBKDYESSA-N. The full InChI is InChI=1S/C23H27N3.C21H20ClN3.C21H21N3.C18H17N3S/c1-15-10-19(12-16(2)18-7-6-17(3)24-13-18)23-20(11-15)21-14-25(4)9-8-22(21)26(23)5;1-14-4-5-15(12-23-14)6-7-16-10-17(22)11-18-19-13-24(2)9-8-20(19)25(3)21(16)18;1-15-12-17(5-4-16-6-9-22-10-7-16)21-18(13-15)19-14-23(2)11-8-20(19)24(21)3;1-12-9-13(3-4-17-19-6-8-22-17)18-14(10-12)15-11-21(2)7-5-16(15)20-18/h6-7,10-13H,8-9,14H2,1-5H3;4-5,10-12H,8-9,13H2,1-3H3;6-7,9-10,12-13H,8,11,14H2,1-3H3;6,8-10,20H,5,7,11H2,1-2H3/b16-12+;;;.

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

8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1318.20 g/mol, XLogP of 15.25, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 160508312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).