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

C25H37BrN4O4S — CID 98366039

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

(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide (PubChem CID 98366039) has the molecular formula C25H37BrN4O4S and a molecular weight of 569.57 g/mol. Its IUPAC name is (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide
• PubChem CID: 98366039
• Molecular Formula: C25H37BrN4O4S
• Molecular Weight: 569.57 g/mol
• Exact Mass: 568.17
• IUPAC Name: (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CCCC[C@@H]4C)C3)cc21
• InChI: InChI=1S/C25H37BrN4O4S/c1-3-24(31)30-13-9-19-15-21(26)23(16-22(19)30)35(33,34)29-12-6-8-20(17-29)25(32)27-10-14-28-11-5-4-7-18(28)2/h15-16,18,20H,3-14,17H2,1-2H3,(H,27,32)/t18-,20+/m0/s1
• InChIKey: RNOGSFPUCUUSHE-AZUAARDMSA-N
• XLogP: 3.14
• TPSA: 90.03 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	569.57
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide (CID 98366039) is (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CCCC[C@@H]4C)C3)cc21.

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

The InChIKey is RNOGSFPUCUUSHE-AZUAARDMSA-N. The full InChI is InChI=1S/C25H37BrN4O4S/c1-3-24(31)30-13-9-19-15-21(26)23(16-22(19)30)35(33,34)29-12-6-8-20(17-29)25(32)27-10-14-28-11-5-4-7-18(28)2/h15-16,18,20H,3-14,17H2,1-2H3,(H,27,32)/t18-,20+/m0/s1.

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

(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 569.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 98366039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).