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

C21H20BrN3O2 — CID 92716945

IUPAC2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
SMILESCCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2CC)c2cc(Br)ccc21
InChIInChI=1S/C21H20BrN3O2/c1-3-24-18-10-9-13(22)11-15(18)16(21(24)27)12-19-23-17-8-6-5-7-14(17)20(26)25(19)4-2/h5-11,16H,3-4,12H2,1-2H3/t16-/m1/s1
InChIKeyYXWIKWOMICUERL-MRXNPFEDSA-N
MW426.31 g/mol
LogP3.87
Rot. Bonds4

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

2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one (PubChem CID 92716945) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
PubChem CID92716945
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
SMILESCCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2CC)c2cc(Br)ccc21
InChIInChI=1S/C21H20BrN3O2/c1-3-24-18-10-9-13(22)11-15(18)16(21(24)27)12-19-23-17-8-6-5-7-14(17)20(26)25(19)4-2/h5-11,16H,3-4,12H2,1-2H3/t16-/m1/s1
InChIKeyYXWIKWOMICUERL-MRXNPFEDSA-N
XLogP3.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one (CID 92716945) is 2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one is CCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2CC)c2cc(Br)ccc21.
What is the InChIKey of 2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one?
The InChIKey is YXWIKWOMICUERL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-3-24-18-10-9-13(22)11-15(18)16(21(24)27)12-19-23-17-8-6-5-7-14(17)20(26)25(19)4-2/h5-11,16H,3-4,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one?
2-[[(3R)-5-bromo-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one has a molecular weight of 426.31 g/mol, XLogP of 3.87, 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-1-ethyl-2-oxo-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 92716945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).