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

C22H22ClNO3 — CID 53301245

IUPACethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C(C)C)C(=O)c1ccccc12
InChIInChI=1S/C22H22ClNO3/c1-4-27-21(26)22-12-14-11-15(23)9-10-16(14)19(22)24(13(2)3)20(25)17-7-5-6-8-18(17)22/h5-11,13,19H,4,12H2,1-3H3/t19-,22+/m1/s1
InChIKeyIHZIEODLMNIIHU-KNQAVFIVSA-N
MW383.88 g/mol
LogP4.30
Rot. Bonds3

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

ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301245) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301245
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Nameethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C(C)C)C(=O)c1ccccc12
InChIInChI=1S/C22H22ClNO3/c1-4-27-21(26)22-12-14-11-15(23)9-10-16(14)19(22)24(13(2)3)20(25)17-7-5-6-8-18(17)22/h5-11,13,19H,4,12H2,1-3H3/t19-,22+/m1/s1
InChIKeyIHZIEODLMNIIHU-KNQAVFIVSA-N
XLogP4.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301245) is ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C(C)C)C(=O)c1ccccc12.
What is the InChIKey of ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is IHZIEODLMNIIHU-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-4-27-21(26)22-12-14-11-15(23)9-10-16(14)19(22)24(13(2)3)20(25)17-7-5-6-8-18(17)22/h5-11,13,19H,4,12H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-9-chloro-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 4.30, 3 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-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).