2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one

C87H104N12O6 — CID 157127339

About 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one

2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one (PubChem CID 157127339) has the molecular formula C87H104N12O6 and a molecular weight of 1413.87 g/mol. Its IUPAC name is 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one
• PubChem CID: 157127339
• Molecular Formula: C87H104N12O6
• Molecular Weight: 1413.87 g/mol
• Exact Mass: 1412.82
• IUPAC Name: 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one
• SMILES: CC(=O)CN1CCc2c(c3cc(C)ccc3n2CC(O)c2ccncc2)C1.CN1CCc2c(c3cc(C(C)(C)C)ccc3n2CC(O)c2ccncc2)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCN(CCCO)C1
• InChI: InChI=1S/C23H29N3O.C22H25N3O2.C22H27N3O2.C20H23N3O/c1-23(2,3)17-5-6-20-18(13-17)19-14-25(4)12-9-21(19)26(20)15-22(27)16-7-10-24-11-8-16;1-15-3-4-20-18(11-15)19-13-24(12-16(2)26)10-7-21(19)25(20)14-22(27)17-5-8-23-9-6-17;1-16-3-4-20-18(13-16)19-14-24(10-2-12-26)11-7-21(19)25(20)15-22(27)17-5-8-23-9-6-17;1-14-3-4-18-16(11-14)17-12-22(2)10-7-19(17)23(18)13-20(24)15-5-8-21-9-6-15/h5-8,10-11,13,22,27H,9,12,14-15H2,1-4H3;3-6,8-9,11,22,27H,7,10,12-14H2,1-2H3;3-6,8-9,13,22,26-27H,2,7,10-12,14-15H2,1H3;3-6,8-9,11,20,24H,7,10,12-13H2,1-2H3
• InChIKey: AIQUJUWOHWYUMS-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 202.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.87
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one?

The IUPAC name of 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one (CID 157127339) is 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one.

What is the SMILES notation for 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one?

The canonical SMILES for 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one is CC(=O)CN1CCc2c(c3cc(C)ccc3n2CC(O)c2ccncc2)C1.CN1CCc2c(c3cc(C(C)(C)C)ccc3n2CC(O)c2ccncc2)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCN(CCCO)C1.

What is the InChIKey of 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one?

The InChIKey is AIQUJUWOHWYUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.C22H25N3O2.C22H27N3O2.C20H23N3O/c1-23(2,3)17-5-6-20-18(13-17)19-14-25(4)12-9-21(19)26(20)15-22(27)16-7-10-24-11-8-16;1-15-3-4-20-18(11-15)19-13-24(12-16(2)26)10-7-21(19)25(20)14-22(27)17-5-8-23-9-6-17;1-16-3-4-20-18(13-16)19-14-24(10-2-12-26)11-7-21(19)25(20)15-22(27)17-5-8-23-9-6-17;1-14-3-4-18-16(11-14)17-12-22(2)10-7-19(17)23(18)13-20(24)15-5-8-21-9-6-15/h5-8,10-11,13,22,27H,9,12,14-15H2,1-4H3;3-6,8-9,11,22,27H,7,10,12-14H2,1-2H3;3-6,8-9,13,22,26-27H,2,7,10-12,14-15H2,1H3;3-6,8-9,11,20,24H,7,10,12-13H2,1-2H3.

What are the key properties of 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one?

2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one has a molecular weight of 1413.87 g/mol, XLogP of 12.97, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-tert-butyl-2-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-ylethanol;3-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-1-ol;1-[5-(2-hydroxy-2-pyridin-4-ylethyl)-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propan-2-one is sourced from PubChem (CID 157127339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).