ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

C27H24ClNO4 — CID 53301238

IUPACethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12
InChIInChI=1S/C27H24ClNO4/c1-3-33-26(31)27-15-18-13-19(28)9-11-21(18)24(27)29(16-17-7-5-4-6-8-17)25(30)22-14-20(32-2)10-12-23(22)27/h4-14,24H,3,15-16H2,1-2H3/t24-,27+/m1/s1
InChIKeyQDWDNHCDRHQTTH-SQHAQQRYSA-N
MW461.95 g/mol
LogP5.10
Rot. Bonds5

About ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301238) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301238
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Nameethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12
InChIInChI=1S/C27H24ClNO4/c1-3-33-26(31)27-15-18-13-19(28)9-11-21(18)24(27)29(16-17-7-5-4-6-8-17)25(30)22-14-20(32-2)10-12-23(22)27/h4-14,24H,3,15-16H2,1-2H3/t24-,27+/m1/s1
InChIKeyQDWDNHCDRHQTTH-SQHAQQRYSA-N
XLogP5.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301238) is ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12.
What is the InChIKey of ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is QDWDNHCDRHQTTH-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-3-33-26(31)27-15-18-13-19(28)9-11-21(18)24(27)29(16-17-7-5-4-6-8-17)25(30)22-14-20(32-2)10-12-23(22)27/h4-14,24H,3,15-16H2,1-2H3/t24-,27+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 461.95 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,11aS)-6-benzyl-9-chloro-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).