1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C27H26ClN3O4S — CID 144846780

About 1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 144846780) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is 1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 144846780
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: 1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)C2Cc3ccc(Cl)cc3N2)C[C@@H]1C
• InChI: InChI=1S/C27H26ClN3O4S/c1-16-15-30(27(33)24-12-20-4-8-21(28)14-23(20)29-24)26-13-19(7-11-25(26)31(16)17(2)32)18-5-9-22(10-6-18)36(3,34)35/h4-11,13-14,16,24,29H,12,15H2,1-3H3/t16-,24?/m0/s1
• InChIKey: TUCXZCVXIFSORS-FXIRQEPWSA-N
• XLogP: 4.54
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 144846780) is 1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

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

The canonical SMILES for 1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)C2Cc3ccc(Cl)cc3N2)C[C@@H]1C.

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

The InChIKey is TUCXZCVXIFSORS-FXIRQEPWSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-16-15-30(27(33)24-12-20-4-8-21(28)14-23(20)29-24)26-13-19(7-11-25(26)31(16)17(2)32)18-5-9-22(10-6-18)36(3,34)35/h4-11,13-14,16,24,29H,12,15H2,1-3H3/t16-,24?/m0/s1.

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

1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 524.04 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-(6-chloro-2,3-dihydro-1H-indole-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 144846780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).