1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine

C19H19Cl2N3OS — CID 153405393

About 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine

1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine (PubChem CID 153405393) has the molecular formula C19H19Cl2N3OS and a molecular weight of 408.35 g/mol. Its IUPAC name is 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine.

Molecular Properties

• Compound Name: 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine
• PubChem CID: 153405393
• Molecular Formula: C19H19Cl2N3OS
• Molecular Weight: 408.35 g/mol
• Exact Mass: 407.06
• IUPAC Name: 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine
• SMILES: COc1cc(Cl)cc(CNSN2CCc3c([nH]c4ccc(Cl)cc34)C2)c1
• InChI: InChI=1S/C19H19Cl2N3OS/c1-25-15-7-12(6-14(21)8-15)10-22-26-24-5-4-16-17-9-13(20)2-3-18(17)23-19(16)11-24/h2-3,6-9,22-23H,4-5,10-11H2,1H3
• InChIKey: UVROSNCOPKRTOO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 40.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.35
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine?

The IUPAC name of 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine (CID 153405393) is 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine.

What is the SMILES notation for 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine?

The canonical SMILES for 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine is COc1cc(Cl)cc(CNSN2CCc3c([nH]c4ccc(Cl)cc34)C2)c1.

What is the InChIKey of 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine?

The InChIKey is UVROSNCOPKRTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-25-15-7-12(6-14(21)8-15)10-22-26-24-5-4-16-17-9-13(20)2-3-18(17)23-19(16)11-24/h2-3,6-9,22-23H,4-5,10-11H2,1H3.

What are the key properties of 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine?

1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine has a molecular weight of 408.35 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-methoxyphenyl)-N-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfanyl]methanamine is sourced from PubChem (CID 153405393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).