N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide

C26H30N4O3 — CID 86969535

About N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide

N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 86969535) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 86969535
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C)cc1NC(=O)C1CCCN1CC(=O)N1CCc2[nH]c3ccccc3c2C1
• InChI: InChI=1S/C26H30N4O3/c1-17-9-10-24(33-2)22(14-17)28-26(32)23-8-5-12-29(23)16-25(31)30-13-11-21-19(15-30)18-6-3-4-7-20(18)27-21/h3-4,6-7,9-10,14,23,27H,5,8,11-13,15-16H2,1-2H3,(H,28,32)
• InChIKey: QGLWSSQIRFYZTP-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 86969535) is N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide is COc1ccc(C)cc1NC(=O)C1CCCN1CC(=O)N1CCc2[nH]c3ccccc3c2C1.

What is the InChIKey of N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is QGLWSSQIRFYZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17-9-10-24(33-2)22(14-17)28-26(32)23-8-5-12-29(23)16-25(31)30-13-11-21-19(15-30)18-6-3-4-7-20(18)27-21/h3-4,6-7,9-10,14,23,27H,5,8,11-13,15-16H2,1-2H3,(H,28,32).

What are the key properties of N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide?

N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-methylphenyl)-1-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86969535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).