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

C28H27N5O — CID 2011188

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

2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2011188) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 2011188
• Molecular Formula: C28H27N5O
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.22
• IUPAC Name: 2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: Cc1cccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1
• InChI: InChI=1S/C28H27N5O/c1-18-9-8-12-21(17-18)33-26(29)24(25-27(33)32-23-14-7-6-13-22(23)31-25)28(34)30-19(2)15-16-20-10-4-3-5-11-20/h3-14,17,19H,15-16,29H2,1-2H3,(H,30,34)/t19-/m1/s1
• InChIKey: WHWUYZCKMBWUAY-LJQANCHMSA-N
• XLogP: 5.22
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2011188) is 2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

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

The canonical SMILES for 2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Cc1cccc(-n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1.

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

The InChIKey is WHWUYZCKMBWUAY-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27N5O/c1-18-9-8-12-21(17-18)33-26(29)24(25-27(33)32-23-14-7-6-13-22(23)31-25)28(34)30-19(2)15-16-20-10-4-3-5-11-20/h3-14,17,19H,15-16,29H2,1-2H3,(H,30,34)/t19-/m1/s1.

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

2-amino-1-(3-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 5.22, 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-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2011188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).