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

C25H20BrN3OS — CID 14843043

IUPAC2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one
SMILESCSc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H20BrN3OS/c1-31-19-6-4-5-18(14-19)29-24(28-23-8-3-2-7-20(23)25(29)30)12-9-16-15-27-22-11-10-17(26)13-21(16)22/h2-8,10-11,13-15,27H,9,12H2,1H3
InChIKeyXJBQPLVDRXCKGC-UHFFFAOYSA-N
MW490.43 g/mol
LogP6.14
Rot. Bonds5

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

2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one (PubChem CID 14843043) has the molecular formula C25H20BrN3OS and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one
PubChem CID14843043
Molecular FormulaC25H20BrN3OS
Molecular Weight490.43 g/mol
Exact Mass489.05
IUPAC Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one
SMILESCSc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H20BrN3OS/c1-31-19-6-4-5-18(14-19)29-24(28-23-8-3-2-7-20(23)25(29)30)12-9-16-15-27-22-11-10-17(26)13-21(16)22/h2-8,10-11,13-15,27H,9,12H2,1H3
InChIKeyXJBQPLVDRXCKGC-UHFFFAOYSA-N
XLogP6.14
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 56.14
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-(3-methylsulfanylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one (CID 14843043) is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one is CSc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one?
The InChIKey is XJBQPLVDRXCKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3OS/c1-31-19-6-4-5-18(14-19)29-24(28-23-8-3-2-7-20(23)25(29)30)12-9-16-15-27-22-11-10-17(26)13-21(16)22/h2-8,10-11,13-15,27H,9,12H2,1H3.
What are the key properties of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one?
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methylsulfanylphenyl)quinazolin-4-one has a molecular weight of 490.43 g/mol, XLogP of 6.14, 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-(3-methylsulfanylphenyl)quinazolin-4-one is sourced from PubChem (CID 14843043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).