2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one

C19H19N3O4S — CID 14458588

IUPAC2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3
InChIInChI=1S/C19H19N3O4S/c1-19(2)12-8-14-15(9-13(12)22-18(19)23)21-17(20-14)11-6-5-10(27(4,24)25)7-16(11)26-3/h5-9H,1-4H3,(H,20,21)(H,22,23)
InChIKeyAIZDWHAUMFEKHT-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.87
Rot. Bonds3

About 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one

2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 14458588) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
PubChem CID14458588
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3
InChIInChI=1S/C19H19N3O4S/c1-19(2)12-8-14-15(9-13(12)22-18(19)23)21-17(20-14)11-6-5-10(27(4,24)25)7-16(11)26-3/h5-9H,1-4H3,(H,20,21)(H,22,23)
InChIKeyAIZDWHAUMFEKHT-UHFFFAOYSA-N
XLogP2.87
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one (CID 14458588) is 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one is COc1cc(S(C)(=O)=O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3.
What is the InChIKey of 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is AIZDWHAUMFEKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-19(2)12-8-14-15(9-13(12)22-18(19)23)21-17(20-14)11-6-5-10(27(4,24)25)7-16(11)26-3/h5-9H,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one?
2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 385.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylsulfonylphenyl)-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 14458588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).