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

C25H24BrNO3S — CID 3741581

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

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one (PubChem CID 3741581) has the molecular formula C25H24BrNO3S and a molecular weight of 498.44 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one.

Molecular Properties

• Compound Name: 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
• PubChem CID: 3741581
• Molecular Formula: C25H24BrNO3S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
• SMILES: Cc1ccc(C(C)C)cc1CN1C(=O)C(O)(CC(=O)c2ccc(Br)s2)c2ccccc21
• InChI: InChI=1S/C25H24BrNO3S/c1-15(2)17-9-8-16(3)18(12-17)14-27-20-7-5-4-6-19(20)25(30,24(27)29)13-21(28)22-10-11-23(26)31-22/h4-12,15,30H,13-14H2,1-3H3
• InChIKey: BFCNACCSQYNOKI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one (CID 3741581) is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one.

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

The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one is Cc1ccc(C(C)C)cc1CN1C(=O)C(O)(CC(=O)c2ccc(Br)s2)c2ccccc21.

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

The InChIKey is BFCNACCSQYNOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO3S/c1-15(2)17-9-8-16(3)18(12-17)14-27-20-7-5-4-6-19(20)25(30,24(27)29)13-21(28)22-10-11-23(26)31-22/h4-12,15,30H,13-14H2,1-3H3.

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

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one has a molecular weight of 498.44 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one is sourced from PubChem (CID 3741581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).