ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate

C19H21ClN2O6 — CID 56614885

IUPACethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate
SMILESCCOC(=O)CN(C)C(=O)c1c2ccc(Cl)ccc-2n(CC(=O)OCC)c1=O
InChIInChI=1S/C19H21ClN2O6/c1-4-27-15(23)10-21(3)18(25)17-13-8-6-12(20)7-9-14(13)22(19(17)26)11-16(24)28-5-2/h6-9H,4-5,10-11H2,1-3H3
InChIKeyUNFLFFRKUFDAJP-UHFFFAOYSA-N
MW408.84 g/mol
LogP1.80
Rot. Bonds7

About ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate

ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate (PubChem CID 56614885) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate
PubChem CID56614885
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Nameethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate
SMILESCCOC(=O)CN(C)C(=O)c1c2ccc(Cl)ccc-2n(CC(=O)OCC)c1=O
InChIInChI=1S/C19H21ClN2O6/c1-4-27-15(23)10-21(3)18(25)17-13-8-6-12(20)7-9-14(13)22(19(17)26)11-16(24)28-5-2/h6-9H,4-5,10-11H2,1-3H3
InChIKeyUNFLFFRKUFDAJP-UHFFFAOYSA-N
XLogP1.80
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate (CID 56614885) is ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate is CCOC(=O)CN(C)C(=O)c1c2ccc(Cl)ccc-2n(CC(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate?
The InChIKey is UNFLFFRKUFDAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-4-27-15(23)10-21(3)18(25)17-13-8-6-12(20)7-9-14(13)22(19(17)26)11-16(24)28-5-2/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate?
ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate has a molecular weight of 408.84 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-3-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-2-oxocyclohepta[b]pyrrol-1-yl]acetate is sourced from PubChem (CID 56614885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).