2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C28H26ClN5O — CID 40838288

About 2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 40838288) has the molecular formula C28H26ClN5O and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 40838288
• Molecular Formula: C28H26ClN5O
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: Cc1ccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1Cl
• InChI: InChI=1S/C28H26ClN5O/c1-17-12-15-20(16-21(17)29)34-26(30)24(25-27(34)33-23-11-7-6-10-22(23)32-25)28(35)31-18(2)13-14-19-8-4-3-5-9-19/h3-12,15-16,18H,13-14,30H2,1-2H3,(H,31,35)/t18-/m1/s1
• InChIKey: DOOGTQVJYBCSLE-GOSISDBHSA-N
• XLogP: 5.87
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 40838288) is 2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

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

The canonical SMILES for 2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Cc1ccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1Cl.

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

The InChIKey is DOOGTQVJYBCSLE-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26ClN5O/c1-17-12-15-20(16-21(17)29)34-26(30)24(25-27(34)33-23-11-7-6-10-22(23)32-25)28(35)31-18(2)13-14-19-8-4-3-5-9-19/h3-12,15-16,18H,13-14,30H2,1-2H3,(H,31,35)/t18-/m1/s1.

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

2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 40838288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).