2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one

C25H20BrN3O2 — CID 14843046

IUPAC2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H20BrN3O2/c1-31-19-10-8-18(9-11-19)29-24(28-23-5-3-2-4-20(23)25(29)30)13-6-16-15-27-22-12-7-17(26)14-21(16)22/h2-5,7-12,14-15,27H,6,13H2,1H3
InChIKeyYSLBKNHXDYSOJD-UHFFFAOYSA-N
MW474.36 g/mol
LogP5.42
Rot. Bonds5

About 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one

2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 14843046) has the molecular formula C25H20BrN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one
PubChem CID14843046
Molecular FormulaC25H20BrN3O2
Molecular Weight474.36 g/mol
Exact Mass473.07
IUPAC Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H20BrN3O2/c1-31-19-10-8-18(9-11-19)29-24(28-23-5-3-2-4-20(23)25(29)30)13-6-16-15-27-22-12-7-17(26)14-21(16)22/h2-5,7-12,14-15,27H,6,13H2,1H3
InChIKeyYSLBKNHXDYSOJD-UHFFFAOYSA-N
XLogP5.42
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one (CID 14843046) is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is YSLBKNHXDYSOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2/c1-31-19-10-8-18(9-11-19)29-24(28-23-5-3-2-4-20(23)25(29)30)13-6-16-15-27-22-12-7-17(26)14-21(16)22/h2-5,7-12,14-15,27H,6,13H2,1H3.
What are the key properties of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one?
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 474.36 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 14843046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).