4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one

C21H18Br2N2O — CID 102420886

IUPAC4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one
SMILESCC(=O)CC(C)(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H18Br2N2O/c1-12(26)9-21(2,17-10-24-19-5-3-13(22)7-15(17)19)18-11-25-20-6-4-14(23)8-16(18)20/h3-8,10-11,24-25H,9H2,1-2H3
InChIKeyWUJAIGIWHPPGRD-UHFFFAOYSA-N
MW474.20 g/mol
LogP6.46
Rot. Bonds4

About 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one

4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one (PubChem CID 102420886) has the molecular formula C21H18Br2N2O and a molecular weight of 474.20 g/mol. Its IUPAC name is 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one.

Molecular Properties

Compound Name4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one
PubChem CID102420886
Molecular FormulaC21H18Br2N2O
Molecular Weight474.20 g/mol
Exact Mass471.98
IUPAC Name4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one
SMILESCC(=O)CC(C)(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H18Br2N2O/c1-12(26)9-21(2,17-10-24-19-5-3-13(22)7-15(17)19)18-11-25-20-6-4-14(23)8-16(18)20/h3-8,10-11,24-25H,9H2,1-2H3
InChIKeyWUJAIGIWHPPGRD-UHFFFAOYSA-N
XLogP6.46
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.20
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one?
The IUPAC name of 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one (CID 102420886) is 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one.
What is the SMILES notation for 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one?
The canonical SMILES for 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one is CC(=O)CC(C)(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one?
The InChIKey is WUJAIGIWHPPGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N2O/c1-12(26)9-21(2,17-10-24-19-5-3-13(22)7-15(17)19)18-11-25-20-6-4-14(23)8-16(18)20/h3-8,10-11,24-25H,9H2,1-2H3.
What are the key properties of 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one?
4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one has a molecular weight of 474.20 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(5-bromo-1H-indol-3-yl)pentan-2-one is sourced from PubChem (CID 102420886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).