ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate

C21H19N3O6S — CID 68566106

IUPACethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(-c4ccccc4NS(C)(=O)=O)cc3c12
InChIInChI=1S/C21H19N3O6S/c1-3-29-21(26)30-17-11-22-19-18(17)14-10-12(8-9-15(14)23-20(19)25)13-6-4-5-7-16(13)24-31(2,27)28/h4-11,22,24H,3H2,1-2H3,(H,23,25)
InChIKeyOOVKDCJDGQKLSF-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.58
Rot. Bonds5

About ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate

ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate (PubChem CID 68566106) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate.

Molecular Properties

Compound Nameethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate
PubChem CID68566106
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Nameethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(-c4ccccc4NS(C)(=O)=O)cc3c12
InChIInChI=1S/C21H19N3O6S/c1-3-29-21(26)30-17-11-22-19-18(17)14-10-12(8-9-15(14)23-20(19)25)13-6-4-5-7-16(13)24-31(2,27)28/h4-11,22,24H,3H2,1-2H3,(H,23,25)
InChIKeyOOVKDCJDGQKLSF-UHFFFAOYSA-N
XLogP3.58
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate?
The IUPAC name of ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate (CID 68566106) is ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate.
What is the SMILES notation for ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate?
The canonical SMILES for ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate is CCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(-c4ccccc4NS(C)(=O)=O)cc3c12.
What is the InChIKey of ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate?
The InChIKey is OOVKDCJDGQKLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-3-29-21(26)30-17-11-22-19-18(17)14-10-12(8-9-15(14)23-20(19)25)13-6-4-5-7-16(13)24-31(2,27)28/h4-11,22,24H,3H2,1-2H3,(H,23,25).
What are the key properties of ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate?
ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate has a molecular weight of 441.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [8-[2-(methanesulfonamido)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate is sourced from PubChem (CID 68566106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).