(4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C31H32ClN3O6 — CID 88994949

About (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

(4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88994949) has the molecular formula C31H32ClN3O6 and a molecular weight of 578.07 g/mol. Its IUPAC name is (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 88994949
• Molecular Formula: C31H32ClN3O6
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.20
• IUPAC Name: (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: COc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C31H32ClN3O6/c1-38-22-7-9-24(10-8-22)41-31(37)35-13-12-25-26-18-21(32)4-11-27(26)33-29(25)30(35)20-2-5-23(6-3-20)40-19-28(36)34-14-16-39-17-15-34/h2-3,5-11,18,21,30,33H,4,12-17,19H2,1H3
• InChIKey: KSWIAJPRTRKNRA-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 93.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 88994949) is (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(OCC(=O)N3CCOCC3)cc2)cc1.

What is the InChIKey of (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is KSWIAJPRTRKNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O6/c1-38-22-7-9-24(10-8-22)41-31(37)35-13-12-25-26-18-21(32)4-11-27(26)33-29(25)30(35)20-2-5-23(6-3-20)40-19-28(36)34-14-16-39-17-15-34/h2-3,5-11,18,21,30,33H,4,12-17,19H2,1H3.

What are the key properties of (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?

(4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 578.07 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) 6-chloro-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88994949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).