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

C25H20N2O3 — CID 5066230

IUPAC(6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate
SMILESCc1ccc2c(c1)C(=O)C1(OC(=O)c3ccccc3)CCN(c3ccccc3)C1=N2
InChIInChI=1S/C25H20N2O3/c1-17-12-13-21-20(16-17)22(28)25(30-23(29)18-8-4-2-5-9-18)14-15-27(24(25)26-21)19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3
InChIKeyICIURMLAMQGRRU-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.73
Rot. Bonds3

About (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate

(6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate (PubChem CID 5066230) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate.

Molecular Properties

Compound Name(6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate
PubChem CID5066230
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name(6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate
SMILESCc1ccc2c(c1)C(=O)C1(OC(=O)c3ccccc3)CCN(c3ccccc3)C1=N2
InChIInChI=1S/C25H20N2O3/c1-17-12-13-21-20(16-17)22(28)25(30-23(29)18-8-4-2-5-9-18)14-15-27(24(25)26-21)19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3
InChIKeyICIURMLAMQGRRU-UHFFFAOYSA-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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Related Compounds

[(3aR)-7-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl] benzoate
CID 169434834
3a-hydroxy-6-methyl-1-(3-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784532
[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid
CID 130277434
(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 148715088
(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 150857330
3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784540
1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784557
N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide
CID 158452831
7-hydroxy-4-phenyl-2,4,10,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
CID 148516761
[1-(4-methoxyphenyl)-3-methyl-2-oxopyrrolidin-3-yl] benzoate
CID 130404562
11-hydroxy-6-methyl-12-phenyl-2,12-diazatricyclo[9.1.1.03,8]trideca-1,3(8),4,6-tetraen-13-one
CID 171124485
(3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 153374809

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate?
The IUPAC name of (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate (CID 5066230) is (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate.
What is the SMILES notation for (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate?
The canonical SMILES for (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate is Cc1ccc2c(c1)C(=O)C1(OC(=O)c3ccccc3)CCN(c3ccccc3)C1=N2.
What is the InChIKey of (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate?
The InChIKey is ICIURMLAMQGRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-17-12-13-21-20(16-17)22(28)25(30-23(29)18-8-4-2-5-9-18)14-15-27(24(25)26-21)19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3.
What are the key properties of (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate?
(6-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 (6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate is sourced from PubChem (CID 5066230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).