2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one

C22H22BrN3O2 — CID 98221961

IUPAC2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
SMILESCCn1c(C[C@H]2C(=O)N(C(C)C)c3ccc(Br)cc32)nc2ccccc2c1=O
InChIInChI=1S/C22H22BrN3O2/c1-4-25-20(24-18-8-6-5-7-15(18)21(25)27)12-17-16-11-14(23)9-10-19(16)26(13(2)3)22(17)28/h5-11,13,17H,4,12H2,1-3H3/t17-/m1/s1
InChIKeyYSDVVJXYTVSACJ-QGZVFWFLSA-N
MW440.34 g/mol
LogP4.26
Rot. Bonds4

About 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one

2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one (PubChem CID 98221961) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
PubChem CID98221961
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
SMILESCCn1c(C[C@H]2C(=O)N(C(C)C)c3ccc(Br)cc32)nc2ccccc2c1=O
InChIInChI=1S/C22H22BrN3O2/c1-4-25-20(24-18-8-6-5-7-15(18)21(25)27)12-17-16-11-14(23)9-10-19(16)26(13(2)3)22(17)28/h5-11,13,17H,4,12H2,1-3H3/t17-/m1/s1
InChIKeyYSDVVJXYTVSACJ-QGZVFWFLSA-N
XLogP4.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one with MolForge

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Launch Full Analysis

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-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 20895001
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
2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one
CID 95060054
3-(3-methoxyphenyl)-2-[[(3R)-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]quinazolin-4-one
CID 98243178
3-ethyl-2-[[(3S)-2-oxo-1,3-dihydroindol-3-yl]methyl]quinazolin-4-one
CID 7385500
2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 40966610
2-[[(3S)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 98215350
3-(4-bromophenyl)-2-[(1-ethyl-2-oxo-3H-indol-3-yl)methyl]quinazolin-4-one
CID 23606635
2-[[(3R)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]methyl]-3-phenylquinazolin-4-one
CID 1127147

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one (CID 98221961) is 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one is CCn1c(C[C@H]2C(=O)N(C(C)C)c3ccc(Br)cc32)nc2ccccc2c1=O.
What is the InChIKey of 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one?
The InChIKey is YSDVVJXYTVSACJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-4-25-20(24-18-8-6-5-7-15(18)21(25)27)12-17-16-11-14(23)9-10-19(16)26(13(2)3)22(17)28/h5-11,13,17H,4,12H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one?
2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one has a molecular weight of 440.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 98221961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).