5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one

C28H23Br2NO3 — CID 69432182

About 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one

5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one (PubChem CID 69432182) has the molecular formula C28H23Br2NO3 and a molecular weight of 581.30 g/mol. Its IUPAC name is 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one
• PubChem CID: 69432182
• Molecular Formula: C28H23Br2NO3
• Molecular Weight: 581.30 g/mol
• Exact Mass: 579.00
• IUPAC Name: 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one
• SMILES: O=C1Nc2c(Br)cc(Br)cc2C1C1C(Cc2cc(O)c3c(c2O)CCCC3)=Cc2ccccc21
• InChI: InChI=1S/C28H23Br2NO3/c29-17-12-21-25(28(34)31-26(21)22(30)13-17)24-15(9-14-5-1-2-6-18(14)24)10-16-11-23(32)19-7-3-4-8-20(19)27(16)33/h1-2,5-6,9,11-13,24-25,32-33H,3-4,7-8,10H2,(H,31,34)
• InChIKey: YHXCCJUAKHWYII-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.30
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one?

The IUPAC name of 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one (CID 69432182) is 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one?

The canonical SMILES for 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one is O=C1Nc2c(Br)cc(Br)cc2C1C1C(Cc2cc(O)c3c(c2O)CCCC3)=Cc2ccccc21.

What is the InChIKey of 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one?

The InChIKey is YHXCCJUAKHWYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Br2NO3/c29-17-12-21-25(28(34)31-26(21)22(30)13-17)24-15(9-14-5-1-2-6-18(14)24)10-16-11-23(32)19-7-3-4-8-20(19)27(16)33/h1-2,5-6,9,11-13,24-25,32-33H,3-4,7-8,10H2,(H,31,34).

What are the key properties of 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one?

5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one has a molecular weight of 581.30 g/mol, XLogP of 6.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-3-[2-[(1,4-dihydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 69432182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).