2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol

C83H96N12O7 — CID 159447835

About 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol

2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol (PubChem CID 159447835) has the molecular formula C83H96N12O7 and a molecular weight of 1373.76 g/mol. Its IUPAC name is 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol.

Molecular Properties

• Compound Name: 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol
• PubChem CID: 159447835
• Molecular Formula: C83H96N12O7
• Molecular Weight: 1373.76 g/mol
• Exact Mass: 1372.75
• IUPAC Name: 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol
• SMILES: CC(O)c1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(=O)c2cc[n+]([O-])cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2cc[n+]([O-])cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)C(C)(C)CN(C)C1
• InChI: InChI=1S/C22H27N3O.C21H25N3O2.C20H23N3O2.C20H21N3O2/c1-15-5-6-19-17(11-15)18-12-24(4)14-22(2,3)21(18)25(19)13-20(26)16-7-9-23-10-8-16;1-14(25)16-3-4-19-17(11-16)18-12-23(2)10-7-20(18)24(19)13-21(26)15-5-8-22-9-6-15;2*1-14-3-4-18-16(11-14)17-12-21(2)8-7-19(17)23(18)13-20(24)15-5-9-22(25)10-6-15/h5-11,20,26H,12-14H2,1-4H3;3-6,8-9,11,14,21,25-26H,7,10,12-13H2,1-2H3;3-6,9-11,20,24H,7-8,12-13H2,1-2H3;3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: LSZFTCHZEWDKGK-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 210.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.76
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol?

The IUPAC name of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol (CID 159447835) is 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol.

What is the SMILES notation for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol?

The canonical SMILES for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol is CC(O)c1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(=O)c2cc[n+]([O-])cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2cc[n+]([O-])cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)C(C)(C)CN(C)C1.

What is the InChIKey of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol?

The InChIKey is LSZFTCHZEWDKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.C21H25N3O2.C20H23N3O2.C20H21N3O2/c1-15-5-6-19-17(11-15)18-12-24(4)14-22(2,3)21(18)25(19)13-20(26)16-7-9-23-10-8-16;1-14(25)16-3-4-19-17(11-16)18-12-23(2)10-7-20(18)24(19)13-21(26)15-5-8-22-9-6-15;2*1-14-3-4-18-16(11-14)17-12-21(2)8-7-19(17)23(18)13-20(24)15-5-9-22(25)10-6-15/h5-11,20,26H,12-14H2,1-4H3;3-6,8-9,11,14,21,25-26H,7,10,12-13H2,1-2H3;3-6,9-11,20,24H,7-8,12-13H2,1-2H3;3-6,9-11H,7-8,12-13H2,1-2H3.

What are the key properties of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol?

2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol has a molecular weight of 1373.76 g/mol, XLogP of 11.37, 13 rotatable bonds, 4 hydrogen bond donors, and 17 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-(1-oxidopyridin-1-ium-4-yl)ethanol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1-oxidopyridin-1-ium-4-yl)ethanone;2-[8-(1-hydroxyethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,4,4,8-tetramethyl-1,3-dihydropyrido[4,3-b]indol-5-yl)ethanol is sourced from PubChem (CID 159447835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).