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

C26H22BrN3O — CID 14843041

IUPAC2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one
SMILESCCc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H22BrN3O/c1-2-17-6-5-7-20(14-17)30-25(29-24-9-4-3-8-21(24)26(30)31)13-10-18-16-28-23-12-11-19(27)15-22(18)23/h3-9,11-12,14-16,28H,2,10,13H2,1H3
InChIKeyNCGSSSMQVCTNLU-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.98
Rot. Bonds5

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

2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one (PubChem CID 14843041) has the molecular formula C26H22BrN3O and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one
PubChem CID14843041
Molecular FormulaC26H22BrN3O
Molecular Weight472.39 g/mol
Exact Mass471.09
IUPAC Name2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one
SMILESCCc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H22BrN3O/c1-2-17-6-5-7-20(14-17)30-25(29-24-9-4-3-8-21(24)26(30)31)13-10-18-16-28-23-12-11-19(27)15-22(18)23/h3-9,11-12,14-16,28H,2,10,13H2,1H3
InChIKeyNCGSSSMQVCTNLU-UHFFFAOYSA-N
XLogP5.98
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one (CID 14843041) is 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one is CCc1cccc(-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-ethylphenyl)quinazolin-4-one?
The InChIKey is NCGSSSMQVCTNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O/c1-2-17-6-5-7-20(14-17)30-25(29-24-9-4-3-8-21(24)26(30)31)13-10-18-16-28-23-12-11-19(27)15-22(18)23/h3-9,11-12,14-16,28H,2,10,13H2,1H3.
What are the key properties of 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one?
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one has a molecular weight of 472.39 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-ethylphenyl)quinazolin-4-one is sourced from PubChem (CID 14843041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).