5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid

C22H24N2O7 — CID 68637739

IUPAC5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid
SMILESCCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(=O)c2c1c1ccccc1n2C(=O)O
InChIInChI=1S/C22H24N2O7/c1-5-30-16(25)12-13-10-11-23(21(29)31-22(2,3)4)19(26)18-17(13)14-8-6-7-9-15(14)24(18)20(27)28/h6-9,12H,5,10-11H2,1-4H3,(H,27,28)
InChIKeyOAZZSGGUWNFXLW-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.89
Rot. Bonds2

About 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid

5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid (PubChem CID 68637739) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid
PubChem CID68637739
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid
SMILESCCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(=O)c2c1c1ccccc1n2C(=O)O
InChIInChI=1S/C22H24N2O7/c1-5-30-16(25)12-13-10-11-23(21(29)31-22(2,3)4)19(26)18-17(13)14-8-6-7-9-15(14)24(18)20(27)28/h6-9,12H,5,10-11H2,1-4H3,(H,27,28)
InChIKeyOAZZSGGUWNFXLW-UHFFFAOYSA-N
XLogP3.89
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid?
The IUPAC name of 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid (CID 68637739) is 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid.
What is the SMILES notation for 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid?
The canonical SMILES for 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid is CCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(=O)c2c1c1ccccc1n2C(=O)O.
What is the InChIKey of 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid?
The InChIKey is OAZZSGGUWNFXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-5-30-16(25)12-13-10-11-23(21(29)31-22(2,3)4)19(26)18-17(13)14-8-6-7-9-15(14)24(18)20(27)28/h6-9,12H,5,10-11H2,1-4H3,(H,27,28).
What are the key properties of 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid?
5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-2-oxoethylidene)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3,4-dihydroazepino[3,4-b]indole-10-carboxylic acid is sourced from PubChem (CID 68637739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).