dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate

C22H24N2O5 — CID 168650032

IUPACdimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate
SMILESCCN1C(=O)C(C)(C)c2cc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)ccc21
InChIInChI=1S/C22H24N2O5/c1-6-23-17-11-10-14(13-16(17)22(2,3)21(23)27)24-12-8-7-9-15(19(25)28-4)18(24)20(26)29-5/h7-13H,6H2,1-5H3
InChIKeyCHHAXGPUXMPVNX-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.82
Rot. Bonds4

About dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate

dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168650032) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate
PubChem CID168650032
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namedimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate
SMILESCCN1C(=O)C(C)(C)c2cc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)ccc21
InChIInChI=1S/C22H24N2O5/c1-6-23-17-11-10-14(13-16(17)22(2,3)21(23)27)24-12-8-7-9-15(19(25)28-4)18(24)20(26)29-5/h7-13H,6H2,1-5H3
InChIKeyCHHAXGPUXMPVNX-UHFFFAOYSA-N
XLogP2.82
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168648221
dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate
CID 168648091
dimethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)azepine-2,3-dicarboxylate
CID 168648047
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168650275
dimethyl 1-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168647391
dimethyl 1-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]azepine-2,3-dicarboxylate
CID 168648525

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate (CID 168650032) is dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate is CCN1C(=O)C(C)(C)c2cc(N3C=CC=CC(C(=O)OC)=C3C(=O)OC)ccc21.
What is the InChIKey of dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is CHHAXGPUXMPVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-6-23-17-11-10-14(13-16(17)22(2,3)21(23)27)24-12-8-7-9-15(19(25)28-4)18(24)20(26)29-5/h7-13H,6H2,1-5H3.
What are the key properties of dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).