2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one

C28H27N3O2 — CID 95060054

IUPAC2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccc2c(c1)[C@H](Cc1nc3ccccc3c(=O)n1-c1ccccc1C)C(=O)N2C(C)C
InChIInChI=1S/C28H27N3O2/c1-17(2)30-25-14-13-18(3)15-21(25)22(28(30)33)16-26-29-23-11-7-6-10-20(23)27(32)31(26)24-12-8-5-9-19(24)4/h5-15,17,22H,16H2,1-4H3/t22-/m0/s1
InChIKeyBQIYTAMFUJRZGY-QFIPXVFZSA-N
MW437.54 g/mol
LogP5.08
Rot. Bonds4

About 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one

2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 95060054) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one
PubChem CID95060054
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccc2c(c1)[C@H](Cc1nc3ccccc3c(=O)n1-c1ccccc1C)C(=O)N2C(C)C
InChIInChI=1S/C28H27N3O2/c1-17(2)30-25-14-13-18(3)15-21(25)22(28(30)33)16-26-29-23-11-7-6-10-20(23)27(32)31(26)24-12-8-5-9-19(24)4/h5-15,17,22H,16H2,1-4H3/t22-/m0/s1
InChIKeyBQIYTAMFUJRZGY-QFIPXVFZSA-N
XLogP5.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

3-(3-methoxyphenyl)-2-[[(3R)-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]quinazolin-4-one
CID 98243178
2-[[(3R)-5-bromo-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-ethylquinazolin-4-one
CID 98221961
2-(aminomethyl)-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 69101971
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-[[(3R)-1-methyl-2-oxo-3H-indol-3-yl]methyl]-3-(3-methylphenyl)quinazolin-4-one
CID 51563740
2-[(1-methyl-2-oxo-3H-indol-3-yl)methyl]-3-phenylquinazolin-4-one
CID 2862988
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-(2,4-dimethylphenyl)-2-[1-(methylamino)propyl]quinazolin-4-one
CID 42711270
benzyl-[(1R)-1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]azanium
CID 7326981
4-tert-butyl-N-[[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]methyl]-N-methylbenzamide
CID 66690015

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one (CID 95060054) is 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one is Cc1ccc2c(c1)[C@H](Cc1nc3ccccc3c(=O)n1-c1ccccc1C)C(=O)N2C(C)C.
What is the InChIKey of 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is BQIYTAMFUJRZGY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-17(2)30-25-14-13-18(3)15-21(25)22(28(30)33)16-26-29-23-11-7-6-10-20(23)27(32)31(26)24-12-8-5-9-19(24)4/h5-15,17,22H,16H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one?
2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 437.54 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-5-methyl-2-oxo-1-propan-2-yl-3H-indol-3-yl]methyl]-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 95060054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).