(2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one

C19H19NO4S — CID 134949758

IUPAC(2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CN1S(=O)(=O)c1ccc(C)cc1)[C@H]32
InChIInChI=1S/C19H19NO4S/c1-13-6-8-15(9-7-13)25(22,23)20-12-14-4-3-5-16-17(21)10-11-19(20,24-2)18(14)16/h3-11,14,18H,12H2,1-2H3/t14-,18+,19+/m0/s1
InChIKeyKLZHLVYFDOZDFR-GDIGMMSISA-N
MW357.43 g/mol
LogP2.21
Rot. Bonds3

About (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one

(2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one (PubChem CID 134949758) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one.

Molecular Properties

Compound Name(2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one
PubChem CID134949758
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one
SMILESCO[C@@]12C=CC(=O)C3=CC=C[C@@H](CN1S(=O)(=O)c1ccc(C)cc1)[C@H]32
InChIInChI=1S/C19H19NO4S/c1-13-6-8-15(9-7-13)25(22,23)20-12-14-4-3-5-16-17(21)10-11-19(20,24-2)18(14)16/h3-11,14,18H,12H2,1-2H3/t14-,18+,19+/m0/s1
InChIKeyKLZHLVYFDOZDFR-GDIGMMSISA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one?
The IUPAC name of (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one (CID 134949758) is (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one.
What is the SMILES notation for (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one?
The canonical SMILES for (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one is CO[C@@]12C=CC(=O)C3=CC=C[C@@H](CN1S(=O)(=O)c1ccc(C)cc1)[C@H]32.
What is the InChIKey of (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one?
The InChIKey is KLZHLVYFDOZDFR-GDIGMMSISA-N. The full InChI is InChI=1S/C19H19NO4S/c1-13-6-8-15(9-7-13)25(22,23)20-12-14-4-3-5-16-17(21)10-11-19(20,24-2)18(14)16/h3-11,14,18H,12H2,1-2H3/t14-,18+,19+/m0/s1.
What are the key properties of (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one?
(2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one has a molecular weight of 357.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,8aR,9R)-8a-methoxy-1-(4-methylphenyl)sulfonyl-2a,9-dihydro-2H-benzo[cd]indol-6-one is sourced from PubChem (CID 134949758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).