1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

C28H29BrClN3O3S — CID 94850856

About 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 94850856) has the molecular formula C28H29BrClN3O3S and a molecular weight of 602.98 g/mol. Its IUPAC name is 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 94850856
• Molecular Formula: C28H29BrClN3O3S
• Molecular Weight: 602.98 g/mol
• Exact Mass: 601.08
• IUPAC Name: 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C[C@@H]1C
• InChI: InChI=1S/C28H29BrClN3O3S/c1-19-16-23-17-24(29)18-26(28(23)33(19)20(2)34)37(35,36)32-14-12-31(13-15-32)27(21-6-4-3-5-7-21)22-8-10-25(30)11-9-22/h3-11,17-19,27H,12-16H2,1-2H3/t19-,27-/m0/s1
• InChIKey: ZPSOLCVMTMSZGQ-PPHZAIPVSA-N
• XLogP: 5.50
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.98
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 94850856) is 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is ZPSOLCVMTMSZGQ-PPHZAIPVSA-N. The full InChI is InChI=1S/C28H29BrClN3O3S/c1-19-16-23-17-24(29)18-26(28(23)33(19)20(2)34)37(35,36)32-14-12-31(13-15-32)27(21-6-4-3-5-7-21)22-8-10-25(30)11-9-22/h3-11,17-19,27H,12-16H2,1-2H3/t19-,27-/m0/s1.

What are the key properties of 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?

1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 602.98 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 94850856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).