ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate

C19H21ClN2O6 — CID 57075702

IUPACethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1c2ccc(Cl)ccc-2n(CC(=O)OCC)c1=O
InChIInChI=1S/C19H21ClN2O6/c1-3-27-15(23)9-10-21-18(25)17-13-7-5-12(20)6-8-14(13)22(19(17)26)11-16(24)28-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,21,25)
InChIKeyKVFOJQSNOXWAIG-UHFFFAOYSA-N
MW408.84 g/mol
LogP1.85
Rot. Bonds8

About ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate

ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate (PubChem CID 57075702) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate
PubChem CID57075702
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Nameethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1c2ccc(Cl)ccc-2n(CC(=O)OCC)c1=O
InChIInChI=1S/C19H21ClN2O6/c1-3-27-15(23)9-10-21-18(25)17-13-7-5-12(20)6-8-14(13)22(19(17)26)11-16(24)28-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,21,25)
InChIKeyKVFOJQSNOXWAIG-UHFFFAOYSA-N
XLogP1.85
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate (CID 57075702) is ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1c2ccc(Cl)ccc-2n(CC(=O)OCC)c1=O.
What is the InChIKey of ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate?
The InChIKey is KVFOJQSNOXWAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-3-27-15(23)9-10-21-18(25)17-13-7-5-12(20)6-8-14(13)22(19(17)26)11-16(24)28-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,21,25).
What are the key properties of ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate?
ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate has a molecular weight of 408.84 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-chloro-1-(2-ethoxy-2-oxoethyl)-2-oxocyclohepta[b]pyrrole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 57075702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).