5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C92H96ClN9S3 — CID 160983637

About 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 160983637) has the molecular formula C92H96ClN9S3 and a molecular weight of 1459.50 g/mol. Its IUPAC name is 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 160983637
• Molecular Formula: C92H96ClN9S3
• Molecular Weight: 1459.50 g/mol
• Exact Mass: 1457.66
• IUPAC Name: 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cc(C)cs1.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cc2ccccc2s1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cncc2ccccc12.CSc1cccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CN(C)CC3)c1
• InChI: InChI=1S/C25H25N3.C24H24N2S.C22H23ClN2S.C21H24N2S/c1-17-8-9-24-21(12-17)23-16-27(3)11-10-25(23)28(24)15-18(2)22-14-26-13-19-6-4-5-7-20(19)22;1-16-8-9-21-19(12-16)20-15-25(3)11-10-22(20)26(21)14-17(2)24-13-18-6-4-5-7-23(18)27-24;1-15(16-5-4-6-18(11-16)26-3)13-25-21-8-7-17(23)12-19(21)20-14-24(2)10-9-22(20)25;1-14-5-6-19-17(9-14)18-12-22(4)8-7-20(18)23(19)11-16(3)21-10-15(2)13-24-21/h4-9,12-15H,10-11,16H2,1-3H3;4-9,12-14H,10-11,15H2,1-3H3;4-8,11-13H,9-10,14H2,1-3H3;5-6,9-11,13H,7-8,12H2,1-4H3/b18-15+;17-14-;15-13+;16-11-
• InChIKey: SZVHVXZAZCENHE-OFGFZXIRSA-N
• XLogP: 23.02
• TPSA: 45.57 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.50
LogP ≤ 5	23.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 160983637) is 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cc(C)cs1.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cc2ccccc2s1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cncc2ccccc12.CSc1cccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CN(C)CC3)c1.

What is the InChIKey of 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is SZVHVXZAZCENHE-OFGFZXIRSA-N. The full InChI is InChI=1S/C25H25N3.C24H24N2S.C22H23ClN2S.C21H24N2S/c1-17-8-9-24-21(12-17)23-16-27(3)11-10-25(23)28(24)15-18(2)22-14-26-13-19-6-4-5-7-20(19)22;1-16-8-9-21-19(12-16)20-15-25(3)11-10-22(20)26(21)14-17(2)24-13-18-6-4-5-7-23(18)27-24;1-15(16-5-4-6-18(11-16)26-3)13-25-21-8-7-17(23)12-19(21)20-14-24(2)10-9-22(20)25;1-14-5-6-19-17(9-14)18-12-22(4)8-7-20(18)23(19)11-16(3)21-10-15(2)13-24-21/h4-9,12-15H,10-11,16H2,1-3H3;4-9,12-14H,10-11,15H2,1-3H3;4-8,11-13H,9-10,14H2,1-3H3;5-6,9-11,13H,7-8,12H2,1-4H3/b18-15+;17-14-;15-13+;16-11-.

What are the key properties of 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1459.50 g/mol, XLogP of 23.02, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2-(1-benzothiophen-2-yl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-2-methyl-5-[(E)-2-(3-methylsulfanylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(4-methylthiophen-2-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-isoquinolin-4-ylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 160983637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).