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

C25H30BrN3O5S — CID 98366060

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

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 98366060) has the molecular formula C25H30BrN3O5S and a molecular weight of 564.50 g/mol. Its IUPAC name is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 98366060
• Molecular Formula: C25H30BrN3O5S
• Molecular Weight: 564.50 g/mol
• Exact Mass: 563.11
• IUPAC Name: (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccccc4OC)C3)cc21
• InChI: InChI=1S/C25H30BrN3O5S/c1-3-24(30)29-12-10-17-13-20(26)23(14-21(17)29)35(32,33)28-11-6-8-19(16-28)25(31)27-15-18-7-4-5-9-22(18)34-2/h4-5,7,9,13-14,19H,3,6,8,10-12,15-16H2,1-2H3,(H,27,31)/t19-/m0/s1
• InChIKey: WYSKZQJLPLHWCG-IBGZPJMESA-N
• XLogP: 3.47
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide (CID 98366060) is (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccccc4OC)C3)cc21.

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

The InChIKey is WYSKZQJLPLHWCG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30BrN3O5S/c1-3-24(30)29-12-10-17-13-20(26)23(14-21(17)29)35(32,33)28-11-6-8-19(16-28)25(31)27-15-18-7-4-5-9-22(18)34-2/h4-5,7,9,13-14,19H,3,6,8,10-12,15-16H2,1-2H3,(H,27,31)/t19-/m0/s1.

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

(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 564.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 98366060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).