(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide

C27H34BrN3O4S — CID 100633858

About (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide

(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 100633858) has the molecular formula C27H34BrN3O4S and a molecular weight of 576.56 g/mol. Its IUPAC name is (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
• PubChem CID: 100633858
• Molecular Formula: C27H34BrN3O4S
• Molecular Weight: 576.56 g/mol
• Exact Mass: 575.15
• IUPAC Name: (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
• SMILES: CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@H](C)CCc4ccccc4)C3)c21
• InChI: InChI=1S/C27H34BrN3O4S/c1-3-25(32)31-15-13-21-16-23(28)17-24(26(21)31)36(34,35)30-14-7-10-22(18-30)27(33)29-19(2)11-12-20-8-5-4-6-9-20/h4-6,8-9,16-17,19,22H,3,7,10-15,18H2,1-2H3,(H,29,33)/t19-,22-/m1/s1
• InChIKey: NBBAFPDWXAJQPN-DENIHFKCSA-N
• XLogP: 4.29
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide (CID 100633858) is (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N[C@H](C)CCc4ccccc4)C3)c21.

What is the InChIKey of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?

The InChIKey is NBBAFPDWXAJQPN-DENIHFKCSA-N. The full InChI is InChI=1S/C27H34BrN3O4S/c1-3-25(32)31-15-13-21-16-23(28)17-24(26(21)31)36(34,35)30-14-7-10-22(18-30)27(33)29-19(2)11-12-20-8-5-4-6-9-20/h4-6,8-9,16-17,19,22H,3,7,10-15,18H2,1-2H3,(H,29,33)/t19-,22-/m1/s1.

What are the key properties of (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide?

(3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 576.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 100633858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).