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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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).