propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C28H33ClN2O5 — CID 75288820

About propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 75288820) has the molecular formula C28H33ClN2O5 and a molecular weight of 513.03 g/mol. Its IUPAC name is propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 75288820
• Molecular Formula: C28H33ClN2O5
• Molecular Weight: 513.03 g/mol
• Exact Mass: 512.21
• IUPAC Name: propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC2COC(C)(C)O2)cc1
• InChI: InChI=1S/C28H33ClN2O5/c1-4-14-34-27(32)31-13-11-22-23-16-19(29)7-10-24(23)30-25(22)26(31)18-5-8-20(9-6-18)33-15-12-21-17-35-28(2,3)36-21/h5-10,16,21,26,30H,4,11-15,17H2,1-3H3
• InChIKey: UAKIEUAGVJDULG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.03
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 75288820) is propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC2COC(C)(C)O2)cc1.

What is the InChIKey of propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is UAKIEUAGVJDULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O5/c1-4-14-34-27(32)31-13-11-22-23-16-19(29)7-10-24(23)30-25(22)26(31)18-5-8-20(9-6-18)33-15-12-21-17-35-28(2,3)36-21/h5-10,16,21,26,30H,4,11-15,17H2,1-3H3.

What are the key properties of propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 513.03 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 6-chloro-1-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 75288820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).