1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one

C33H24BrNO3 — CID 166438178

IUPAC1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one
SMILESO=C1CCCc2oc(-c3ccc4ccccc4c3)c(C3C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c21
InChIInChI=1S/C33H24BrNO3/c34-24-15-16-26-25(18-24)29(33(37)35(26)19-20-7-2-1-3-8-20)31-30-27(36)11-6-12-28(30)38-32(31)23-14-13-21-9-4-5-10-22(21)17-23/h1-5,7-10,13-18,29H,6,11-12,19H2
InChIKeyFVOJYHFALXCHSF-UHFFFAOYSA-N
MW562.46 g/mol
LogP8.06
Rot. Bonds4

About 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one

1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one (PubChem CID 166438178) has the molecular formula C33H24BrNO3 and a molecular weight of 562.46 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one
PubChem CID166438178
Molecular FormulaC33H24BrNO3
Molecular Weight562.46 g/mol
Exact Mass561.09
IUPAC Name1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one
SMILESO=C1CCCc2oc(-c3ccc4ccccc4c3)c(C3C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c21
InChIInChI=1S/C33H24BrNO3/c34-24-15-16-26-25(18-24)29(33(37)35(26)19-20-7-2-1-3-8-20)31-30-27(36)11-6-12-28(30)38-32(31)23-14-13-21-9-4-5-10-22(21)17-23/h1-5,7-10,13-18,29H,6,11-12,19H2
InChIKeyFVOJYHFALXCHSF-UHFFFAOYSA-N
XLogP8.06
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one?
The IUPAC name of 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one (CID 166438178) is 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one?
The canonical SMILES for 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one is O=C1CCCc2oc(-c3ccc4ccccc4c3)c(C3C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c21.
What is the InChIKey of 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one?
The InChIKey is FVOJYHFALXCHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24BrNO3/c34-24-15-16-26-25(18-24)29(33(37)35(26)19-20-7-2-1-3-8-20)31-30-27(36)11-6-12-28(30)38-32(31)23-14-13-21-9-4-5-10-22(21)17-23/h1-5,7-10,13-18,29H,6,11-12,19H2.
What are the key properties of 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one?
1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one has a molecular weight of 562.46 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-(2-naphthalen-2-yl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-3H-indol-2-one is sourced from PubChem (CID 166438178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).