(3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one

C24H22NO2P — CID 177439089

IUPAC(3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one
SMILESO=C1C[C@H]2CCc3ccccc3[C@H]2N1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22NO2P/c26-23-17-19-16-15-18-9-7-8-14-22(18)24(19)25(23)28(27,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,19,24H,15-17H2/t19-,24+/m1/s1
InChIKeyXOGOLEOPQOYJNW-DVECYGJZSA-N
MW387.42 g/mol
LogP4.45
Rot. Bonds3

About (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one

(3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one (PubChem CID 177439089) has the molecular formula C24H22NO2P and a molecular weight of 387.42 g/mol. Its IUPAC name is (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one.

Molecular Properties

Compound Name(3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one
PubChem CID177439089
Molecular FormulaC24H22NO2P
Molecular Weight387.42 g/mol
Exact Mass387.14
IUPAC Name(3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one
SMILESO=C1C[C@H]2CCc3ccccc3[C@H]2N1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22NO2P/c26-23-17-19-16-15-18-9-7-8-14-22(18)24(19)25(23)28(27,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,19,24H,15-17H2/t19-,24+/m1/s1
InChIKeyXOGOLEOPQOYJNW-DVECYGJZSA-N
XLogP4.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one with MolForge

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Related Compounds

(3aS,8bR)-1-diphenylphosphoryl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132505935
(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete
CID 165353266
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400
(3aS,9bR)-1,3,3a,4,5,9b-hexahydrobenzo[g]indol-2-one
CID 10997766
(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 141032918
(1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline
CID 101474791
1-diphenylphosphoryl-1,2,3,4-tetrahydronaphthalene
CID 102203272
1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
1-amino-1,2,5,9b-tetrahydropyrrolo[2,1-a]isoindol-3-one
CID 83817792
1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 5263828
5-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 168690355
1-methoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 141163382

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one?
The IUPAC name of (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one (CID 177439089) is (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one.
What is the SMILES notation for (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one?
The canonical SMILES for (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one is O=C1C[C@H]2CCc3ccccc3[C@H]2N1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one?
The InChIKey is XOGOLEOPQOYJNW-DVECYGJZSA-N. The full InChI is InChI=1S/C24H22NO2P/c26-23-17-19-16-15-18-9-7-8-14-22(18)24(19)25(23)28(27,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,19,24H,15-17H2/t19-,24+/m1/s1.
What are the key properties of (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one?
(3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one has a molecular weight of 387.42 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-1-diphenylphosphoryl-3a,4,5,9b-tetrahydro-3H-benzo[g]indol-2-one is sourced from PubChem (CID 177439089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).