ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

C22H20ClNO5 — CID 53301247

IUPACethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(CC(=O)OC)C(=O)c1ccccc12
InChIInChI=1S/C22H20ClNO5/c1-3-29-21(27)22-11-13-10-14(23)8-9-15(13)19(22)24(12-18(25)28-2)20(26)16-6-4-5-7-17(16)22/h4-10,19H,3,11-12H2,1-2H3/t19-,22+/m1/s1
InChIKeyVPARFQWPEZIXAX-KNQAVFIVSA-N
MW413.86 g/mol
LogP3.07
Rot. Bonds4

About ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301247) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301247
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Nameethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(CC(=O)OC)C(=O)c1ccccc12
InChIInChI=1S/C22H20ClNO5/c1-3-29-21(27)22-11-13-10-14(23)8-9-15(13)19(22)24(12-18(25)28-2)20(26)16-6-4-5-7-17(16)22/h4-10,19H,3,11-12H2,1-2H3/t19-,22+/m1/s1
InChIKeyVPARFQWPEZIXAX-KNQAVFIVSA-N
XLogP3.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301247) is ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(CC(=O)OC)C(=O)c1ccccc12.
What is the InChIKey of ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is VPARFQWPEZIXAX-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-3-29-21(27)22-11-13-10-14(23)8-9-15(13)19(22)24(12-18(25)28-2)20(26)16-6-4-5-7-17(16)22/h4-10,19H,3,11-12H2,1-2H3/t19-,22+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 413.86 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).