(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide

C23H24BrF2N3O4S — CID 98193996

About (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide (PubChem CID 98193996) has the molecular formula C23H24BrF2N3O4S and a molecular weight of 556.43 g/mol. Its IUPAC name is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
• PubChem CID: 98193996
• Molecular Formula: C23H24BrF2N3O4S
• Molecular Weight: 556.43 g/mol
• Exact Mass: 555.06
• IUPAC Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)c(F)c4)C3)c21
• InChI: InChI=1S/C23H24BrF2N3O4S/c1-2-21(30)29-9-7-14-10-16(24)11-20(22(14)29)34(32,33)28-8-3-4-15(13-28)23(31)27-17-5-6-18(25)19(26)12-17/h5-6,10-12,15H,2-4,7-9,13H2,1H3,(H,27,31)/t15-/m0/s1
• InChIKey: ZYYUALYYZCRDAX-HNNXBMFYSA-N
• XLogP: 4.07
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide (CID 98193996) is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)c(F)c4)C3)c21.

What is the InChIKey of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide?

The InChIKey is ZYYUALYYZCRDAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24BrF2N3O4S/c1-2-21(30)29-9-7-14-10-16(24)11-20(22(14)29)34(32,33)28-8-3-4-15(13-28)23(31)27-17-5-6-18(25)19(26)12-17/h5-6,10-12,15H,2-4,7-9,13H2,1H3,(H,27,31)/t15-/m0/s1.

What are the key properties of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide?

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide has a molecular weight of 556.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 98193996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).