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

C22H21N3O4 — CID 68567296

IUPACethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(-c4cccc(CNC)c4)cc3c12
InChIInChI=1S/C22H21N3O4/c1-3-28-22(27)29-18-12-24-20-19(18)16-10-15(7-8-17(16)25-21(20)26)14-6-4-5-13(9-14)11-23-2/h4-10,12,23-24H,3,11H2,1-2H3,(H,25,26)
InChIKeyXQLNKHMHELTNHH-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.93
Rot. Bonds5

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

ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate (PubChem CID 68567296) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate.

Molecular Properties

Compound Nameethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate
PubChem CID68567296
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(-c4cccc(CNC)c4)cc3c12
InChIInChI=1S/C22H21N3O4/c1-3-28-22(27)29-18-12-24-20-19(18)16-10-15(7-8-17(16)25-21(20)26)14-6-4-5-13(9-14)11-23-2/h4-10,12,23-24H,3,11H2,1-2H3,(H,25,26)
InChIKeyXQLNKHMHELTNHH-UHFFFAOYSA-N
XLogP3.93
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate?
The IUPAC name of ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate (CID 68567296) is ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate.
What is the SMILES notation for ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate?
The canonical SMILES for ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate is CCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(-c4cccc(CNC)c4)cc3c12.
What is the InChIKey of ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate?
The InChIKey is XQLNKHMHELTNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-28-22(27)29-18-12-24-20-19(18)16-10-15(7-8-17(16)25-21(20)26)14-6-4-5-13(9-14)11-23-2/h4-10,12,23-24H,3,11H2,1-2H3,(H,25,26).
What are the key properties of ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate?
ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate has a molecular weight of 391.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [8-[3-(methylaminomethyl)phenyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl] carbonate is sourced from PubChem (CID 68567296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).