(3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C32H34ClN3O5 — CID 155172935

About (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 155172935) has the molecular formula C32H34ClN3O5 and a molecular weight of 576.09 g/mol. Its IUPAC name is (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 155172935
• Molecular Formula: C32H34ClN3O5
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.22
• IUPAC Name: (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COc1cccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCN3CCOCC3)cc2)c1
• InChI: InChI=1S/C32H34ClN3O5/c1-38-25-4-2-5-26(21-25)41-32(37)36-14-12-27-28-20-23(33)8-11-29(28)34-30(27)31(36)22-6-9-24(10-7-22)40-17-3-13-35-15-18-39-19-16-35/h2,4-11,20-21,31,34H,3,12-19H2,1H3
• InChIKey: DRLNPAYZYASNPM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 76.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 155172935) is (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is COc1cccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCN3CCOCC3)cc2)c1.

What is the InChIKey of (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is DRLNPAYZYASNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5/c1-38-25-4-2-5-26(21-25)41-32(37)36-14-12-27-28-20-23(33)8-11-29(28)34-30(27)31(36)22-6-9-24(10-7-22)40-17-3-13-35-15-18-39-19-16-35/h2,4-11,20-21,31,34H,3,12-19H2,1H3.

What are the key properties of (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 576.09 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 155172935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).