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

C28H32BrN5O5S — CID 98194045

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

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide (PubChem CID 98194045) has the molecular formula C28H32BrN5O5S and a molecular weight of 630.57 g/mol. Its IUPAC name is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
• PubChem CID: 98194045
• Molecular Formula: C28H32BrN5O5S
• Molecular Weight: 630.57 g/mol
• Exact Mass: 629.13
• IUPAC Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3)c21
• InChI: InChI=1S/C28H32BrN5O5S/c1-4-24(35)33-14-12-19-15-21(29)16-23(26(19)33)40(38,39)32-13-8-9-20(17-32)27(36)30-25-18(2)31(3)34(28(25)37)22-10-6-5-7-11-22/h5-7,10-11,15-16,20H,4,8-9,12-14,17H2,1-3H3,(H,30,36)/t20-/m0/s1
• InChIKey: RDKGWPVBFJSIKT-FQEVSTJZSA-N
• XLogP: 3.59
• TPSA: 113.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide (CID 98194045) is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3)c21.

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

The InChIKey is RDKGWPVBFJSIKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32BrN5O5S/c1-4-24(35)33-14-12-19-15-21(29)16-23(26(19)33)40(38,39)32-13-8-9-20(17-32)27(36)30-25-18(2)31(3)34(28(25)37)22-10-6-5-7-11-22/h5-7,10-11,15-16,20H,4,8-9,12-14,17H2,1-3H3,(H,30,36)/t20-/m0/s1.

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

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide has a molecular weight of 630.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 98194045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).