(3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one

C26H26BrNO4 — CID 1425751

About (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one

(3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one (PubChem CID 1425751) has the molecular formula C26H26BrNO4 and a molecular weight of 496.40 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one.

Molecular Properties

• Compound Name: (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
• PubChem CID: 1425751
• Molecular Formula: C26H26BrNO4
• Molecular Weight: 496.40 g/mol
• Exact Mass: 495.10
• IUPAC Name: (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
• SMILES: Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccc(Br)cc32)o1
• InChI: InChI=1S/C26H26BrNO4/c1-15(2)18-7-5-16(3)19(11-18)14-28-22-9-8-20(27)12-21(22)26(31,25(28)30)13-23(29)24-10-6-17(4)32-24/h5-12,15,31H,13-14H2,1-4H3/t26-/m0/s1
• InChIKey: IWTLDUBGBROITK-SANMLTNESA-N
• XLogP: 5.79
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.40
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?

The IUPAC name of (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one (CID 1425751) is (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one.

What is the SMILES notation for (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?

The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one is Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cc(C(C)C)ccc3C)c3ccc(Br)cc32)o1.

What is the InChIKey of (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?

The InChIKey is IWTLDUBGBROITK-SANMLTNESA-N. The full InChI is InChI=1S/C26H26BrNO4/c1-15(2)18-7-5-16(3)19(11-18)14-28-22-9-8-20(27)12-21(22)26(31,25(28)30)13-23(29)24-10-6-17(4)32-24/h5-12,15,31H,13-14H2,1-4H3/t26-/m0/s1.

What are the key properties of (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one?

(3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one has a molecular weight of 496.40 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one is sourced from PubChem (CID 1425751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).