2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C31H33N5O4 — CID 3436686

About 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3436686) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 3436686
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: CCCCOc1cccc(-n2c(N)c(C(=O)NCCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)c1
• InChI: InChI=1S/C31H33N5O4/c1-4-5-17-40-22-10-8-9-21(19-22)36-29(32)27(28-30(36)35-24-12-7-6-11-23(24)34-28)31(37)33-16-15-20-13-14-25(38-2)26(18-20)39-3/h6-14,18-19H,4-5,15-17,32H2,1-3H3,(H,33,37)
• InChIKey: LBZJDRKWVFPBGF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3436686) is 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCOc1cccc(-n2c(N)c(C(=O)NCCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)c1.

What is the InChIKey of 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is LBZJDRKWVFPBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-4-5-17-40-22-10-8-9-21(19-22)36-29(32)27(28-30(36)35-24-12-7-6-11-23(24)34-28)31(37)33-16-15-20-13-14-25(38-2)26(18-20)39-3/h6-14,18-19H,4-5,15-17,32H2,1-3H3,(H,33,37).

What are the key properties of 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3-butoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3436686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).