1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline

C21H22N2O3S — CID 20996261

IUPAC1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3cc4cc(C)ccc4nc32)cc1C
InChIInChI=1S/C21H22N2O3S/c1-13-5-6-18-17(9-13)12-16-7-8-23(21(16)22-18)27(24,25)20-11-14(2)19(26-4)10-15(20)3/h5-6,9-12H,7-8H2,1-4H3
InChIKeyXCALAJZEWQIEFY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.92
Rot. Bonds3

About 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline

1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline (PubChem CID 20996261) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline
PubChem CID20996261
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3cc4cc(C)ccc4nc32)cc1C
InChIInChI=1S/C21H22N2O3S/c1-13-5-6-18-17(9-13)12-16-7-8-23(21(16)22-18)27(24,25)20-11-14(2)19(26-4)10-15(20)3/h5-6,9-12H,7-8H2,1-4H3
InChIKeyXCALAJZEWQIEFY-UHFFFAOYSA-N
XLogP3.92
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline?
The IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline (CID 20996261) is 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline is COc1cc(C)c(S(=O)(=O)N2CCc3cc4cc(C)ccc4nc32)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline?
The InChIKey is XCALAJZEWQIEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-5-6-18-17(9-13)12-16-7-8-23(21(16)22-18)27(24,25)20-11-14(2)19(26-4)10-15(20)3/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline?
1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline has a molecular weight of 382.49 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline is sourced from PubChem (CID 20996261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).