methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate

C20H17N3O5 — CID 31020646

IUPACmethyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccccc12
InChIInChI=1S/C20H17N3O5/c1-27-20(26)14-9-23(16-5-3-2-4-13(14)16)10-18(24)21-12-6-7-17-15(8-12)22-19(25)11-28-17/h2-9H,10-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyZKECOZCTBNCBPZ-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.40
Rot. Bonds4

About methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate

methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate (PubChem CID 31020646) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate
PubChem CID31020646
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Namemethyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccccc12
InChIInChI=1S/C20H17N3O5/c1-27-20(26)14-9-23(16-5-3-2-4-13(14)16)10-18(24)21-12-6-7-17-15(8-12)22-19(25)11-28-17/h2-9H,10-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyZKECOZCTBNCBPZ-UHFFFAOYSA-N
XLogP2.40
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate with MolForge

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Related Compounds

N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 51175989
2-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110205820
methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
CID 46553530
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-ethylindole-3-carboxylate
CID 24523001
methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
CID 30804609
methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate
CID 46553810
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
methyl 1-[2-oxo-2-[3-[(2-oxopyrrolidin-1-yl)methyl]anilino]ethyl]indole-3-carboxylate
CID 30875257
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185
methyl 1-[2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl]indole-3-carboxylate
CID 34038418
methyl 1-[2-oxo-2-[3-(thiophene-2-carbonylamino)anilino]ethyl]indole-3-carboxylate
CID 29335276

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate (CID 31020646) is methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccccc12.
What is the InChIKey of methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate?
The InChIKey is ZKECOZCTBNCBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-27-20(26)14-9-23(16-5-3-2-4-13(14)16)10-18(24)21-12-6-7-17-15(8-12)22-19(25)11-28-17/h2-9H,10-11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate?
methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate is sourced from PubChem (CID 31020646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).