1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C26H24N4O4S — CID 118079753

About 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079753) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 118079753
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2cc3cccnc3[nH]2)C[C@@H]1C
• InChI: InChI=1S/C26H24N4O4S/c1-16-15-29(26(32)22-13-20-5-4-12-27-25(20)28-22)24-14-19(8-11-23(24)30(16)17(2)31)18-6-9-21(10-7-18)35(3,33)34/h4-14,16H,15H2,1-3H3,(H,27,28)/t16-/m0/s1
• InChIKey: HXNHREGMRBNJJB-INIZCTEOSA-N
• XLogP: 4.04
• TPSA: 103.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079753) is 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2cc3cccnc3[nH]2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is HXNHREGMRBNJJB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-16-15-29(26(32)22-13-20-5-4-12-27-25(20)28-22)24-14-19(8-11-23(24)30(16)17(2)31)18-6-9-21(10-7-18)35(3,33)34/h4-14,16H,15H2,1-3H3,(H,27,28)/t16-/m0/s1.

What are the key properties of 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 488.57 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-methyl-6-(4-methylsulfonylphenyl)-4-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).