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

C20H18ClNO3 — CID 53301241

IUPACethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C)C(=O)c1ccccc12
InChIInChI=1S/C20H18ClNO3/c1-3-25-19(24)20-11-12-10-13(21)8-9-14(12)17(20)22(2)18(23)15-6-4-5-7-16(15)20/h4-10,17H,3,11H2,1-2H3/t17-,20+/m1/s1
InChIKeySBUVBXLWYJEKGP-XLIONFOSSA-N
MW355.82 g/mol
LogP3.52
Rot. Bonds2

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

ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301241) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301241
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Nameethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C)C(=O)c1ccccc12
InChIInChI=1S/C20H18ClNO3/c1-3-25-19(24)20-11-12-10-13(21)8-9-14(12)17(20)22(2)18(23)15-6-4-5-7-16(15)20/h4-10,17H,3,11H2,1-2H3/t17-,20+/m1/s1
InChIKeySBUVBXLWYJEKGP-XLIONFOSSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (6aR,11aS)-9-chloro-6-methyl-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-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301241) is ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C)C(=O)c1ccccc12.
What is the InChIKey of ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is SBUVBXLWYJEKGP-XLIONFOSSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-3-25-19(24)20-11-12-10-13(21)8-9-14(12)17(20)22(2)18(23)15-6-4-5-7-16(15)20/h4-10,17H,3,11H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).