(4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C31H28Cl2N4O5 — CID 67986203

About (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986203) has the molecular formula C31H28Cl2N4O5 and a molecular weight of 607.49 g/mol. Its IUPAC name is (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 67986203
• Molecular Formula: C31H28Cl2N4O5
• Molecular Weight: 607.49 g/mol
• Exact Mass: 606.14
• IUPAC Name: (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CN1C(=O)CN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)C1=O
• InChI: InChI=1S/C31H28Cl2N4O5/c1-35-27(38)18-36(30(35)39)14-2-16-41-22-8-3-19(4-9-22)29-28-24(25-17-21(33)7-12-26(25)34-28)13-15-37(29)31(40)42-23-10-5-20(32)6-11-23/h3-12,17,29,34H,2,13-16,18H2,1H3
• InChIKey: NOQNAVISCDZGHJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.49
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986203) is (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CN1C(=O)CN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(Cl)cc3)cc2)C1=O.

What is the InChIKey of (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is NOQNAVISCDZGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O5/c1-35-27(38)18-36(30(35)39)14-2-16-41-22-8-3-19(4-9-22)29-28-24(25-17-21(33)7-12-26(25)34-28)13-15-37(29)31(40)42-23-10-5-20(32)6-11-23/h3-12,17,29,34H,2,13-16,18H2,1H3.

What are the key properties of (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 607.49 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 6-chloro-1-[4-[3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).