2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol

C83H100N14O6S — CID 159347027

About 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol

2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol (PubChem CID 159347027) has the molecular formula C83H100N14O6S and a molecular weight of 1421.87 g/mol. Its IUPAC name is 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol.

Molecular Properties

• Compound Name: 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol
• PubChem CID: 159347027
• Molecular Formula: C83H100N14O6S
• Molecular Weight: 1421.87 g/mol
• Exact Mass: 1420.77
• IUPAC Name: 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol
• SMILES: C=S(=O)(O)CCN1CCc2c(c3cc(C)ccc3n2CC(O)c2ccncc2)C1.Cc1ccc2c(c1)c1c(n2C(C)C(O)c2ccncc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(C)nc2)CCN(C)C1
• InChI: InChI=1S/C22H27N3O3S.C21H25N3O.2C20H24N4O/c1-16-3-4-20-18(13-16)19-14-24(11-12-29(2,27)28)10-7-21(19)25(20)15-22(26)17-5-8-23-9-6-17;1-14-4-5-19-17(12-14)18-13-23(3)11-8-20(18)24(19)15(2)21(25)16-6-9-22-10-7-16;1-13-8-16-17-11-23(3)7-6-18(17)24(20(16)22-9-13)12-19(25)15-5-4-14(2)21-10-15;1-14-9-16-17-12-23(3)8-6-18(17)24(19(16)22-10-14)13-20(2,25)15-5-4-7-21-11-15/h3-6,8-9,13,22,26H,2,7,10-12,14-15H2,1H3,(H,27,28);4-7,9-10,12,15,21,25H,8,11,13H2,1-3H3;4-5,8-10,19,25H,6-7,11-12H2,1-3H3;4-5,7,9-11,25H,6,8,12-13H2,1-3H3
• InChIKey: LGVSSJPJHRQWPE-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 228.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.87
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol?

The IUPAC name of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol (CID 159347027) is 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol.

What is the SMILES notation for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol?

The canonical SMILES for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol is C=S(=O)(O)CCN1CCc2c(c3cc(C)ccc3n2CC(O)c2ccncc2)C1.Cc1ccc2c(c1)c1c(n2C(C)C(O)c2ccncc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(C)nc2)CCN(C)C1.

What is the InChIKey of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol?

The InChIKey is LGVSSJPJHRQWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S.C21H25N3O.2C20H24N4O/c1-16-3-4-20-18(13-16)19-14-24(11-12-29(2,27)28)10-7-21(19)25(20)15-22(26)17-5-8-23-9-6-17;1-14-4-5-19-17(12-14)18-13-23(3)11-8-20(18)24(19)15(2)21(25)16-6-9-22-10-7-16;1-13-8-16-17-11-23(3)7-6-18(17)24(20(16)22-9-13)12-19(25)15-5-4-14(2)21-10-15;1-14-9-16-17-12-23(3)8-6-18(17)24(19(16)22-10-14)13-20(2,25)15-5-4-7-21-11-15/h3-6,8-9,13,22,26H,2,7,10-12,14-15H2,1H3,(H,27,28);4-7,9-10,12,15,21,25H,8,11,13H2,1-3H3;4-5,8-10,19,25H,6-7,11-12H2,1-3H3;4-5,7,9-11,25H,6,8,12-13H2,1-3H3.

What are the key properties of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol?

2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol has a molecular weight of 1421.87 g/mol, XLogP of 11.66, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylpropan-1-ol;2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(6-methyl-3-pyridinyl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-pyridin-3-ylpropan-2-ol;2-[2-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol is sourced from PubChem (CID 159347027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).