(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide

C25H29BrFN3O4S — CID 98371978

About (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide (PubChem CID 98371978) has the molecular formula C25H29BrFN3O4S and a molecular weight of 566.49 g/mol. Its IUPAC name is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide
• PubChem CID: 98371978
• Molecular Formula: C25H29BrFN3O4S
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.10
• IUPAC Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)N(CC)c4ccc(F)cc4)C3)cc21
• InChI: InChI=1S/C25H29BrFN3O4S/c1-3-24(31)30-13-11-17-14-21(26)23(15-22(17)30)35(33,34)28-12-5-6-18(16-28)25(32)29(4-2)20-9-7-19(27)8-10-20/h7-10,14-15,18H,3-6,11-13,16H2,1-2H3/t18-/m0/s1
• InChIKey: BXVZTYVXPQHRMZ-SFHVURJKSA-N
• XLogP: 4.34
• TPSA: 78.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide (CID 98371978) is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)N(CC)c4ccc(F)cc4)C3)cc21.

What is the InChIKey of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide?

The InChIKey is BXVZTYVXPQHRMZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29BrFN3O4S/c1-3-24(31)30-13-11-17-14-21(26)23(15-22(17)30)35(33,34)28-12-5-6-18(16-28)25(32)29(4-2)20-9-7-19(27)8-10-20/h7-10,14-15,18H,3-6,11-13,16H2,1-2H3/t18-/m0/s1.

What are the key properties of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide?

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide has a molecular weight of 566.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 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-6-yl)sulfonyl]-N-ethyl-N-(4-fluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 98371978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).