ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate

C26H30BrN3O6S — CID 46247276

About ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate

ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 46247276) has the molecular formula C26H30BrN3O6S and a molecular weight of 592.51 g/mol. Its IUPAC name is ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
• PubChem CID: 46247276
• Molecular Formula: C26H30BrN3O6S
• Molecular Weight: 592.51 g/mol
• Exact Mass: 591.10
• IUPAC Name: ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cc4c(cc3Br)CCN4C(=O)CC)C2)c1
• InChI: InChI=1S/C26H30BrN3O6S/c1-3-24(31)30-12-10-17-14-21(27)23(15-22(17)30)37(34,35)29-11-6-8-19(16-29)25(32)28-20-9-5-7-18(13-20)26(33)36-4-2/h5,7,9,13-15,19H,3-4,6,8,10-12,16H2,1-2H3,(H,28,32)
• InChIKey: NYMBVCXWTMJFGI-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?

The IUPAC name of ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate (CID 46247276) is ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cc4c(cc3Br)CCN4C(=O)CC)C2)c1.

What is the InChIKey of ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?

The InChIKey is NYMBVCXWTMJFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O6S/c1-3-24(31)30-12-10-17-14-21(27)23(15-22(17)30)37(34,35)29-11-6-8-19(16-29)25(32)28-20-9-5-7-18(13-20)26(33)36-4-2/h5,7,9,13-15,19H,3-4,6,8,10-12,16H2,1-2H3,(H,28,32).

What are the key properties of ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?

ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 592.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 46247276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).