ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C25H29ClN4O4 — CID 143111264

About ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 143111264) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 143111264
• Molecular Formula: C25H29ClN4O4
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.19
• IUPAC Name: ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)NCCNCCO)c1
• InChI: InChI=1S/C25H29ClN4O4/c1-2-34-25(33)30-12-8-19-20-15-18(26)6-7-21(20)29-22(19)23(30)16-4-3-5-17(14-16)24(32)28-10-9-27-11-13-31/h3-7,14-15,23,27,29,31H,2,8-13H2,1H3,(H,28,32)
• InChIKey: DFTROXDHVHOEHC-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 106.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

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

The IUPAC name of ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 143111264) is ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(C(=O)NCCNCCO)c1.

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

The InChIKey is DFTROXDHVHOEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-2-34-25(33)30-12-8-19-20-15-18(26)6-7-21(20)29-22(19)23(30)16-4-3-5-17(14-16)24(32)28-10-9-27-11-13-31/h3-7,14-15,23,27,29,31H,2,8-13H2,1H3,(H,28,32).

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

ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 484.98 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 143111264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).