ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate

C26H30BrN3O6S — CID 98371968

About ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate

ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 98371968) has the molecular formula C26H30BrN3O6S and a molecular weight of 592.51 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
• PubChem CID: 98371968
• Molecular Formula: C26H30BrN3O6S
• Molecular Weight: 592.51 g/mol
• Exact Mass: 591.10
• IUPAC Name: ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3Br)CCN4C(=O)CC)C2)cc1
• InChI: InChI=1S/C26H30BrN3O6S/c1-3-24(31)30-13-11-18-14-21(27)23(15-22(18)30)37(34,35)29-12-5-6-19(16-29)25(32)28-20-9-7-17(8-10-20)26(33)36-4-2/h7-10,14-15,19H,3-6,11-13,16H2,1-2H3,(H,28,32)/t19-/m0/s1
• InChIKey: BJUJSRIHXMYGHB-IBGZPJMESA-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 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate (CID 98371968) is ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3Br)CCN4C(=O)CC)C2)cc1.

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

The InChIKey is BJUJSRIHXMYGHB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30BrN3O6S/c1-3-24(31)30-13-11-18-14-21(27)23(15-22(18)30)37(34,35)29-12-5-6-19(16-29)25(32)28-20-9-7-17(8-10-20)26(33)36-4-2/h7-10,14-15,19H,3-6,11-13,16H2,1-2H3,(H,28,32)/t19-/m0/s1.

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

ethyl 4-[[(3S)-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 4-[[(3S)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 98371968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).