2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol

C19H18Cl3N3O — CID 146387802

About 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol

2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol (PubChem CID 146387802) has the molecular formula C19H18Cl3N3O and a molecular weight of 410.73 g/mol. Its IUPAC name is 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol.

Molecular Properties

• Compound Name: 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol
• PubChem CID: 146387802
• Molecular Formula: C19H18Cl3N3O
• Molecular Weight: 410.73 g/mol
• Exact Mass: 409.05
• IUPAC Name: 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol
• SMILES: CC1c2[nH]c3ccc(Cl)cc3c2CCN1CC(O)c1cc(Cl)c(Cl)cn1
• InChI: InChI=1S/C19H18Cl3N3O/c1-10-19-12(13-6-11(20)2-3-16(13)24-19)4-5-25(10)9-18(26)17-7-14(21)15(22)8-23-17/h2-3,6-8,10,18,24,26H,4-5,9H2,1H3
• InChIKey: HJVUMWFYFBHUSJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 52.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.73
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol?

The IUPAC name of 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol (CID 146387802) is 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol.

What is the SMILES notation for 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol?

The canonical SMILES for 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol is CC1c2[nH]c3ccc(Cl)cc3c2CCN1CC(O)c1cc(Cl)c(Cl)cn1.

What is the InChIKey of 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol?

The InChIKey is HJVUMWFYFBHUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O/c1-10-19-12(13-6-11(20)2-3-16(13)24-19)4-5-25(10)9-18(26)17-7-14(21)15(22)8-23-17/h2-3,6-8,10,18,24,26H,4-5,9H2,1H3.

What are the key properties of 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol?

2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol has a molecular weight of 410.73 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(4,5-dichloro-2-pyridinyl)ethanol is sourced from PubChem (CID 146387802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).