[(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate

C25H20N2O3 — CID 169434834

IUPAC[(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate
SMILESCc1ccc2c(c1)N=C1N(c3ccccc3)CC[C@]1(OC(=O)c1ccccc1)C2=O
InChIInChI=1S/C25H20N2O3/c1-17-12-13-20-21(16-17)26-24-25(22(20)28,30-23(29)18-8-4-2-5-9-18)14-15-27(24)19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3/t25-/m0/s1
InChIKeyCDSCMODBQMUCFD-VWLOTQADSA-N
MW396.45 g/mol
LogP4.73
Rot. Bonds3

About [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate

[(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate (PubChem CID 169434834) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate.

Molecular Properties

Compound Name[(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate
PubChem CID169434834
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name[(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate
SMILESCc1ccc2c(c1)N=C1N(c3ccccc3)CC[C@]1(OC(=O)c1ccccc1)C2=O
InChIInChI=1S/C25H20N2O3/c1-17-12-13-20-21(16-17)26-24-25(22(20)28,30-23(29)18-8-4-2-5-9-18)14-15-27(24)19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3/t25-/m0/s1
InChIKeyCDSCMODBQMUCFD-VWLOTQADSA-N
XLogP4.73
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate?
The IUPAC name of [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate (CID 169434834) is [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate.
What is the SMILES notation for [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate?
The canonical SMILES for [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate is Cc1ccc2c(c1)N=C1N(c3ccccc3)CC[C@]1(OC(=O)c1ccccc1)C2=O.
What is the InChIKey of [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate?
The InChIKey is CDSCMODBQMUCFD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-17-12-13-20-21(16-17)26-24-25(22(20)28,30-23(29)18-8-4-2-5-9-18)14-15-27(24)19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3/t25-/m0/s1.
What are the key properties of [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate?
[(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate has a molecular weight of 396.45 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate is sourced from PubChem (CID 169434834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).