5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

C28H26BrNO3 — CID 17077823

About 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one

5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (PubChem CID 17077823) has the molecular formula C28H26BrNO3 and a molecular weight of 504.42 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

Molecular Properties

• Compound Name: 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• PubChem CID: 17077823
• Molecular Formula: C28H26BrNO3
• Molecular Weight: 504.42 g/mol
• Exact Mass: 503.11
• IUPAC Name: 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
• SMILES: Cc1cccc(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)CCCC4)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C28H26BrNO3/c1-18-5-4-6-19(13-18)17-30-25-12-11-23(29)15-24(25)28(33,27(30)32)16-26(31)22-10-9-20-7-2-3-8-21(20)14-22/h4-6,9-15,33H,2-3,7-8,16-17H2,1H3
• InChIKey: SXTWAWHYBLLDTC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

The IUPAC name of 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one (CID 17077823) is 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one.

What is the SMILES notation for 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

The canonical SMILES for 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is Cc1cccc(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)CCCC4)c3cc(Br)ccc32)c1.

What is the InChIKey of 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

The InChIKey is SXTWAWHYBLLDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO3/c1-18-5-4-6-19(13-18)17-30-25-12-11-23(29)15-24(25)28(33,27(30)32)16-26(31)22-10-9-20-7-2-3-8-21(20)14-22/h4-6,9-15,33H,2-3,7-8,16-17H2,1H3.

What are the key properties of 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one?

5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one has a molecular weight of 504.42 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one is sourced from PubChem (CID 17077823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).