ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C26H30ClN3O6 — CID 77457789

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

ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 77457789) has the molecular formula C26H30ClN3O6 and a molecular weight of 515.99 g/mol. Its IUPAC name is ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 77457789
• Molecular Formula: C26H30ClN3O6
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.18
• IUPAC Name: ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)CNC(=O)OC)cc1
• InChI: InChI=1S/C26H30ClN3O6/c1-3-35-26(33)30-12-10-20-21-14-17(27)6-9-22(21)29-23(20)24(30)16-4-7-19(8-5-16)36-13-11-18(31)15-28-25(32)34-2/h4-9,14,18,24,29,31H,3,10-13,15H2,1-2H3,(H,28,32)
• InChIKey: GQDGOHRRILTCMR-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 113.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 77457789) is ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

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

The canonical SMILES for ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCC(O)CNC(=O)OC)cc1.

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

The InChIKey is GQDGOHRRILTCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O6/c1-3-35-26(33)30-12-10-20-21-14-17(27)6-9-22(21)29-23(20)24(30)16-4-7-19(8-5-16)36-13-11-18(31)15-28-25(32)34-2/h4-9,14,18,24,29,31H,3,10-13,15H2,1-2H3,(H,28,32).

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

ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 515.99 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 77457789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).