[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate

C22H21N3O3 — CID 135739421

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate
SMILESC[C@H](OC(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H21N3O3/c1-14(21-24-19-11-5-3-9-17(19)22(27)25-21)28-20(26)12-6-7-15-13-23-18-10-4-2-8-16(15)18/h2-5,8-11,13-14,23H,6-7,12H2,1H3,(H,24,25,27)/t14-/m0/s1
InChIKeyMROCVSPSJIHOGV-AWEZNQCLSA-N
MW375.43 g/mol
LogP4.03
Rot. Bonds6

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 135739421) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID135739421
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate
SMILESC[C@H](OC(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H21N3O3/c1-14(21-24-19-11-5-3-9-17(19)22(27)25-21)28-20(26)12-6-7-15-13-23-18-10-4-2-8-16(15)18/h2-5,8-11,13-14,23H,6-7,12H2,1H3,(H,24,25,27)/t14-/m0/s1
InChIKeyMROCVSPSJIHOGV-AWEZNQCLSA-N
XLogP4.03
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methoxyphenyl)propanoate
CID 135803855
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 135745593
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-phenoxypropanoate
CID 135819391
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-acetamidopropanoate
CID 135816941
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 135780436
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 135817635
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
CID 135831951
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
CID 135895426

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate (CID 135739421) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate is C[C@H](OC(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is MROCVSPSJIHOGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14(21-24-19-11-5-3-9-17(19)22(27)25-21)28-20(26)12-6-7-15-13-23-18-10-4-2-8-16(15)18/h2-5,8-11,13-14,23H,6-7,12H2,1H3,(H,24,25,27)/t14-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 375.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 135739421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).