2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C28H26ClN5O — CID 2020548

About 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2020548) has the molecular formula C28H26ClN5O and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 2020548
• Molecular Formula: C28H26ClN5O
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12
• InChI: InChI=1S/C28H26ClN5O/c1-18(15-16-19-9-3-2-4-10-19)31-28(35)24-25-27(33-23-14-8-7-13-22(23)32-25)34(26(24)30)17-20-11-5-6-12-21(20)29/h2-14,18H,15-17,30H2,1H3,(H,31,35)/t18-/m0/s1
• InChIKey: KURNIVAXHKMSAU-SFHVURJKSA-N
• XLogP: 5.62
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2020548) is 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12.

What is the InChIKey of 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is KURNIVAXHKMSAU-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26ClN5O/c1-18(15-16-19-9-3-2-4-10-19)31-28(35)24-25-27(33-23-14-8-7-13-22(23)32-25)34(26(24)30)17-20-11-5-6-12-21(20)29/h2-14,18H,15-17,30H2,1H3,(H,31,35)/t18-/m0/s1.

What are the key properties of 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(2-chlorophenyl)methyl]-N-[(2S)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2020548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).