2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one

C27H24BrN3O2 — CID 40966610

IUPAC2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCCCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2cc(Br)ccc21
InChIInChI=1S/C27H24BrN3O2/c1-3-13-30-24-12-11-18(28)15-21(24)22(26(30)32)16-25-29-23-10-5-4-9-20(23)27(33)31(25)19-8-6-7-17(2)14-19/h4-12,14-15,22H,3,13,16H2,1-2H3/t22-/m1/s1
InChIKeyPCXCALPQLDOADH-JOCHJYFZSA-N
MW502.41 g/mol
LogP5.54
Rot. Bonds5

About 2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one

2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 40966610) has the molecular formula C27H24BrN3O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID40966610
Molecular FormulaC27H24BrN3O2
Molecular Weight502.41 g/mol
Exact Mass501.11
IUPAC Name2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCCCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2cc(Br)ccc21
InChIInChI=1S/C27H24BrN3O2/c1-3-13-30-24-12-11-18(28)15-21(24)22(26(30)32)16-25-29-23-10-5-4-9-20(23)27(33)31(25)19-8-6-7-17(2)14-19/h4-12,14-15,22H,3,13,16H2,1-2H3/t22-/m1/s1
InChIKeyPCXCALPQLDOADH-JOCHJYFZSA-N
XLogP5.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[(3S)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 98215350
2-[[(3R)-1-methyl-2-oxo-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 51563740
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
3-(4-bromophenyl)-2-[(1-ethyl-2-oxo-3H-indol-3-yl)methyl]quinazolin-4-one
CID 23606635
2-[(5-bromo-1-ethyl-2-oxo-3H-indol-3-yl)methyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 20895001
3-methyl-2-[[(3R)-2-oxo-1-propyl-3H-indol-3-yl]methyl]quinazolin-4-one
CID 711398
2-[[(3R)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]methyl]-3-phenylquinazolin-4-one
CID 1127147
2-[(1-methyl-2-oxo-3H-indol-3-yl)methyl]-3-phenylquinazolin-4-one
CID 2862988
2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
CID 98221961
3-[(2-aminophenyl)methyl]-5-bromo-1-propyl-3H-indol-2-one
CID 24827966
3-(3-bromophenyl)-2-(chloromethyl)quinazolin-4-one
CID 61065103

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one (CID 40966610) is 2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one is CCCN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2cc(Br)ccc21.
What is the InChIKey of 2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is PCXCALPQLDOADH-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24BrN3O2/c1-3-13-30-24-12-11-18(28)15-21(24)22(26(30)32)16-25-29-23-10-5-4-9-20(23)27(33)31(25)19-8-6-7-17(2)14-19/h4-12,14-15,22H,3,13,16H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one?
2-[[(3R)-5-bromo-2-oxo-1-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 502.41 g/mol, XLogP of 5.54, 5 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-propyl-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 40966610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).