(1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C27H37NO3S — CID 67685541

IUPAC(1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)/C(=C/c5ccc(S(C)(=O)=O)cc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H37NO3S/c1-26-15-13-23-21(10-12-24-27(23,2)16-14-25(29)28(24)3)22(26)11-7-19(26)17-18-5-8-20(9-6-18)32(4,30)31/h5-6,8-9,17,21-24H,7,10-16H2,1-4H3/b19-17+/t21-,22-,23-,24+,26+,27+/m0/s1
InChIKeyGRAVRKMMFDOUTM-FTODCGRHSA-N
MW455.66 g/mol
LogP5.34
Rot. Bonds2

About (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 67685541) has the molecular formula C27H37NO3S and a molecular weight of 455.66 g/mol. Its IUPAC name is (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID67685541
Molecular FormulaC27H37NO3S
Molecular Weight455.66 g/mol
Exact Mass455.25
IUPAC Name(1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)/C(=C/c5ccc(S(C)(=O)=O)cc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H37NO3S/c1-26-15-13-23-21(10-12-24-27(23,2)16-14-25(29)28(24)3)22(26)11-7-19(26)17-18-5-8-20(9-6-18)32(4,30)31/h5-6,8-9,17,21-24H,7,10-16H2,1-4H3/b19-17+/t21-,22-,23-,24+,26+,27+/m0/s1
InChIKeyGRAVRKMMFDOUTM-FTODCGRHSA-N
XLogP5.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 67685541) is (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)/C(=C/c5ccc(S(C)(=O)=O)cc5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is GRAVRKMMFDOUTM-FTODCGRHSA-N. The full InChI is InChI=1S/C27H37NO3S/c1-26-15-13-23-21(10-12-24-27(23,2)16-14-25(29)28(24)3)22(26)11-7-19(26)17-18-5-8-20(9-6-18)32(4,30)31/h5-6,8-9,17,21-24H,7,10-16H2,1-4H3/b19-17+/t21-,22-,23-,24+,26+,27+/m0/s1.
What are the key properties of (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 455.66 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(4-methylsulfonylphenyl)methylidene]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67685541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).