ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate

C20H18N2O4 — CID 134842021

IUPACethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate
SMILESCCOC(=O)[C@@]1(c2c[nH]c3ccccc23)Nc2c(C)cccc2OC1=O
InChIInChI=1S/C20H18N2O4/c1-3-25-18(23)20(14-11-21-15-9-5-4-8-13(14)15)19(24)26-16-10-6-7-12(2)17(16)22-20/h4-11,21-22H,3H2,1-2H3/t20-/m1/s1
InChIKeyGCNMQEYHLLGZRF-HXUWFJFHSA-N
MW350.37 g/mol
LogP3.27
Rot. Bonds3

About ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate

ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate (PubChem CID 134842021) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate
PubChem CID134842021
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Nameethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate
SMILESCCOC(=O)[C@@]1(c2c[nH]c3ccccc23)Nc2c(C)cccc2OC1=O
InChIInChI=1S/C20H18N2O4/c1-3-25-18(23)20(14-11-21-15-9-5-4-8-13(14)15)19(24)26-16-10-6-7-12(2)17(16)22-20/h4-11,21-22H,3H2,1-2H3/t20-/m1/s1
InChIKeyGCNMQEYHLLGZRF-HXUWFJFHSA-N
XLogP3.27
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl acetate;3-methyl-1H-indole
CID 68993310
tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate
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ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 4-[1-(1H-indol-3-yl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 113209136
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
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CID 177460373
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469828
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
[(2R)-2-(1H-indol-3-yl)-4-oxoimidazolidin-2-yl] N-benzyl-N-ethylcarbamate
CID 174698053
ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
CID 129440202
methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 139193090

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate (CID 134842021) is ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate is CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)Nc2c(C)cccc2OC1=O.
What is the InChIKey of ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate?
The InChIKey is GCNMQEYHLLGZRF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-25-18(23)20(14-11-21-15-9-5-4-8-13(14)15)19(24)26-16-10-6-7-12(2)17(16)22-20/h4-11,21-22H,3H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate?
ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(1H-indol-3-yl)-5-methyl-2-oxo-4H-1,4-benzoxazine-3-carboxylate is sourced from PubChem (CID 134842021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).