1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol

C85H101ClN12O6 — CID 161163887

About 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol

1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol (PubChem CID 161163887) has the molecular formula C85H101ClN12O6 and a molecular weight of 1422.27 g/mol. Its IUPAC name is 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

• Compound Name: 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
• PubChem CID: 161163887
• Molecular Formula: C85H101ClN12O6
• Molecular Weight: 1422.27 g/mol
• Exact Mass: 1420.77
• IUPAC Name: 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
• SMILES: CN1CCc2c(c3cc(Cl)ccc3n2CC(C)(O)c2cncnc2)C1.Cc1cc2c3c(n(CC(C)(O)c4cccnc4)c2cc1CO)CCN(C)C3.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccccc2)CCN(C)C1.Cc1ccc2c(c1CO)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1
• InChI: InChI=1S/2C22H27N3O2.C22H26N2O.C19H21ClN4O/c1-15-6-7-20-21(18(15)13-26)17-12-24(3)10-8-19(17)25(20)14-22(2,27)16-5-4-9-23-11-16;1-15-9-18-19-12-24(3)8-6-20(19)25(21(18)10-16(15)13-26)14-22(2,27)17-5-4-7-23-11-17;1-16-9-10-20-18(13-16)19-14-23(3)12-11-21(19)24(20)15-22(2,25)17-7-5-4-6-8-17;1-19(25,13-8-21-12-22-9-13)11-24-17-4-3-14(20)7-15(17)16-10-23(2)6-5-18(16)24/h4-7,9,11,26-27H,8,10,12-14H2,1-3H3;4-5,7,9-11,26-27H,6,8,12-14H2,1-3H3;4-10,13,25H,11-12,14-15H2,1-3H3;3-4,7-9,12,25H,5-6,10-11H2,1-2H3
• InChIKey: UQGUWUJLTKOWPS-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 205.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1422.27
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	6
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 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?

The IUPAC name of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol (CID 161163887) is 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol.

What is the SMILES notation for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?

The canonical SMILES for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol is CN1CCc2c(c3cc(Cl)ccc3n2CC(C)(O)c2cncnc2)C1.Cc1cc2c3c(n(CC(C)(O)c4cccnc4)c2cc1CO)CCN(C)C3.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccccc2)CCN(C)C1.Cc1ccc2c(c1CO)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1.

What is the InChIKey of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?

The InChIKey is UQGUWUJLTKOWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27N3O2.C22H26N2O.C19H21ClN4O/c1-15-6-7-20-21(18(15)13-26)17-12-24(3)10-8-19(17)25(20)14-22(2,27)16-5-4-9-23-11-16;1-15-9-18-19-12-24(3)8-6-20(19)25(21(18)10-16(15)13-26)14-22(2,27)17-5-4-7-23-11-17;1-16-9-10-20-18(13-16)19-14-23(3)12-11-21(19)24(20)15-22(2,25)17-7-5-4-6-8-17;1-19(25,13-8-21-12-22-9-13)11-24-17-4-3-14(20)7-15(17)16-10-23(2)6-5-18(16)24/h4-7,9,11,26-27H,8,10,12-14H2,1-3H3;4-5,7,9-11,26-27H,6,8,12-14H2,1-3H3;4-10,13,25H,11-12,14-15H2,1-3H3;3-4,7-9,12,25H,5-6,10-11H2,1-2H3.

What are the key properties of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol?

1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol has a molecular weight of 1422.27 g/mol, XLogP of 12.29, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyrimidin-5-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-phenylpropan-2-ol;1-[7-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[9-(hydroxymethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 161163887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).