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

C22H22BrN3O3 — CID 20895001

IUPAC2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2CCCO)c2cc(Br)ccc21
InChIInChI=1S/C22H22BrN3O3/c1-2-25-19-9-8-14(23)12-16(19)17(22(25)29)13-20-24-18-7-4-3-6-15(18)21(28)26(20)10-5-11-27/h3-4,6-9,12,17,27H,2,5,10-11,13H2,1H3
InChIKeyOLHJRFLPWXCQJW-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.23
Rot. Bonds6

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

2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 20895001) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID20895001
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2CCCO)c2cc(Br)ccc21
InChIInChI=1S/C22H22BrN3O3/c1-2-25-19-9-8-14(23)12-16(19)17(22(25)29)13-20-24-18-7-4-3-6-15(18)21(28)26(20)10-5-11-27/h3-4,6-9,12,17,27H,2,5,10-11,13H2,1H3
InChIKeyOLHJRFLPWXCQJW-UHFFFAOYSA-N
XLogP3.23
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-ethylquinazolin-4-one
CID 23606632
2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
CID 92716945
2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
CID 98221961
3-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]quinazolin-4-one
CID 98221985
3-(3-hydroxypropyl)-2-[(2-oxo-1-propan-2-yl-3H-indol-3-yl)methyl]quinazolin-4-one
CID 20896475
3-(4-bromophenyl)-2-[(1-ethyl-2-oxo-3H-indol-3-yl)methyl]quinazolin-4-one
CID 23606635
2-[[(3S)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 98215350
2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 40966610
3-(4-hydroxybutyl)-2-propylquinazolin-4-one
CID 59723833
(3R)-5-bromo-1-ethyl-3-[(2-fluorophenyl)methyl]-3H-indol-2-one
CID 26367927
3-methyl-2-[[(3R)-2-oxo-1-propyl-3H-indol-3-yl]methyl]quinazolin-4-one
CID 711398
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 35056184

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one (CID 20895001) is 2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one is CCN1C(=O)C(Cc2nc3ccccc3c(=O)n2CCCO)c2cc(Br)ccc21.
What is the InChIKey of 2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is OLHJRFLPWXCQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-2-25-19-9-8-14(23)12-16(19)17(22(25)29)13-20-24-18-7-4-3-6-15(18)21(28)26(20)10-5-11-27/h3-4,6-9,12,17,27H,2,5,10-11,13H2,1H3.
What are the key properties of 2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one?
2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 456.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 20895001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).