[6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol

C18H17Cl2N3OS — CID 153405474

About [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol

[6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol (PubChem CID 153405474) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol.

Molecular Properties

• Compound Name: [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol
• PubChem CID: 153405474
• Molecular Formula: C18H17Cl2N3OS
• Molecular Weight: 394.33 g/mol
• Exact Mass: 393.05
• IUPAC Name: [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol
• SMILES: OCC1CN(SNc2cccc(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c21
• InChI: InChI=1S/C18H17Cl2N3OS/c19-12-2-1-3-14(6-12)22-25-23-8-11(10-24)18-15-7-13(20)4-5-16(15)21-17(18)9-23/h1-7,11,21-22,24H,8-10H2
• InChIKey: JKXUNHNKRHLKRX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 51.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.33
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol?

The IUPAC name of [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol (CID 153405474) is [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol.

What is the SMILES notation for [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol?

The canonical SMILES for [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol is OCC1CN(SNc2cccc(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c21.

What is the InChIKey of [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol?

The InChIKey is JKXUNHNKRHLKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c19-12-2-1-3-14(6-12)22-25-23-8-11(10-24)18-15-7-13(20)4-5-16(15)21-17(18)9-23/h1-7,11,21-22,24H,8-10H2.

What are the key properties of [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol?

[6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol has a molecular weight of 394.33 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-2-(3-chloroanilino)sulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]methanol is sourced from PubChem (CID 153405474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).