[6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol

C29H30ClN3O6S — CID 123252520

About [6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol

[6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol (PubChem CID 123252520) has the molecular formula C29H30ClN3O6S and a molecular weight of 584.09 g/mol. Its IUPAC name is [6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol.

Molecular Properties

• Compound Name: [6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol
• PubChem CID: 123252520
• Molecular Formula: C29H30ClN3O6S
• Molecular Weight: 584.09 g/mol
• Exact Mass: 583.15
• IUPAC Name: [6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol
• SMILES: COc1ccc(OC(O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C29H30ClN3O6S/c1-37-21-5-7-22(8-6-21)39-29(34)33-13-12-24-25-18-20(30)4-11-26(25)31-27(24)28(33)19-2-9-23(10-3-19)40(35,36)32-14-16-38-17-15-32/h2-11,18,28-29,31,34H,12-17H2,1H3
• InChIKey: OVSNCFPIUSNUHH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 104.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.09
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol (CID 123252520) is [6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol.

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

The canonical SMILES for [6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol is COc1ccc(OC(O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.

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

The InChIKey is OVSNCFPIUSNUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O6S/c1-37-21-5-7-22(8-6-21)39-29(34)33-13-12-24-25-18-20(30)4-11-26(25)31-27(24)28(33)19-2-9-23(10-3-19)40(35,36)32-14-16-38-17-15-32/h2-11,18,28-29,31,34H,12-17H2,1H3.

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

[6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol has a molecular weight of 584.09 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenoxy)methanol is sourced from PubChem (CID 123252520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).