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

C25H20BrN3OS — CID 14843051

IUPAC2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylphenyl)quinazolin-4-one
SMILESCSc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H20BrN3OS/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
InChIKeyRKANMAKGSIWYHT-UHFFFAOYSA-N
MW490.43 g/mol
LogP6.14
Rot. Bonds5

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

2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylphenyl)quinazolin-4-one (PubChem CID 14843051) 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-(4-methylsulfanylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylphenyl)quinazolin-4-one
PubChem CID14843051
Molecular FormulaC25H20BrN3OS
Molecular Weight490.43 g/mol
Exact Mass489.05
IUPAC Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylphenyl)quinazolin-4-one
SMILESCSc1ccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H20BrN3OS/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
InChIKeyRKANMAKGSIWYHT-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

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

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Related Compounds

17-Bromo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
CID 15549947
2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4(3H)-one
CID 135419127
2-[2-(1H-Indol-3-yl)-ethyl]-3-phenyl-3H-quinazolin-4-one
CID 14843023
(E)-3-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957419
3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2491242
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 4993378
3-(3-Fluoro-phenyl)-2-[2-(1H-indol-3-yl)-ethyl]-3H-quinazolin-4-one
CID 10452527
3-(3-Bromo-phenyl)-2-[2-(1H-indol-3-yl)-ethyl]-3H-quinazolin-4-one
CID 14843029
2-[2-(1H-Indol-3-yl)-ethyl]-3-m-tolyl-3H-quinazolin-4-one
CID 14843030
3-(3-Ethyl-phenyl)-2-[2-(1H-indol-3-yl)-ethyl]-3H-quinazolin-4-one
CID 14843031
2-[2-(5-Bromo-1H-indol-3-yl)-ethyl]-3-(3-ethyl-phenyl)-3H-quinazolin-4-one
CID 14843041
2-[2-(5-Bromo-1H-indol-3-yl)-propyl]-3-(3-ethyl-phenyl)-3H-quinazolin-4-one
CID 14843042

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylphenyl)quinazolin-4-one (CID 14843051) is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylphenyl)quinazolin-4-one is CSc1ccc(-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-methylsulfanylphenyl)quinazolin-4-one?
The InChIKey is RKANMAKGSIWYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3OS/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-methylsulfanylphenyl)quinazolin-4-one?
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(4-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-(4-methylsulfanylphenyl)quinazolin-4-one is sourced from PubChem (CID 14843051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).