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

C24H26ClNO3 — CID 53301243

IUPACethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCCCCN1C(=O)c2ccccc2[C@@]2(C(=O)OCC)Cc3cc(Cl)ccc3[C@@H]12
InChIInChI=1S/C24H26ClNO3/c1-3-5-8-13-26-21-18-12-11-17(25)14-16(18)15-24(21,23(28)29-4-2)20-10-7-6-9-19(20)22(26)27/h6-7,9-12,14,21H,3-5,8,13,15H2,1-2H3/t21-,24+/m1/s1
InChIKeyKAYRWXZLQMBEJR-QPPBQGQZSA-N
MW411.93 g/mol
LogP5.08
Rot. Bonds6

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

ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301243) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
PubChem CID53301243
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Nameethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
SMILESCCCCCN1C(=O)c2ccccc2[C@@]2(C(=O)OCC)Cc3cc(Cl)ccc3[C@@H]12
InChIInChI=1S/C24H26ClNO3/c1-3-5-8-13-26-21-18-12-11-17(25)14-16(18)15-24(21,23(28)29-4-2)20-10-7-6-9-19(20)22(26)27/h6-7,9-12,14,21H,3-5,8,13,15H2,1-2H3/t21-,24+/m1/s1
InChIKeyKAYRWXZLQMBEJR-QPPBQGQZSA-N
XLogP5.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The IUPAC name of ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301243) is ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.
What is the SMILES notation for ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The canonical SMILES for ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCCCCN1C(=O)c2ccccc2[C@@]2(C(=O)OCC)Cc3cc(Cl)ccc3[C@@H]12.
What is the InChIKey of ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
The InChIKey is KAYRWXZLQMBEJR-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-3-5-8-13-26-21-18-12-11-17(25)14-16(18)15-24(21,23(28)29-4-2)20-10-7-6-9-19(20)22(26)27/h6-7,9-12,14,21H,3-5,8,13,15H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?
ethyl (6aR,11aS)-9-chloro-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 411.93 g/mol, XLogP of 5.08, 6 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-pentyl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).