2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

C20H23N3O3S — CID 70353763

IUPAC2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1cc(CS(C)=O)ccc1C1Nc2cc3c(cc2N1)C(C)(C)C(=O)N3
InChIInChI=1S/C20H23N3O3S/c1-20(2)13-8-15-16(9-14(13)23-19(20)24)22-18(21-15)12-6-5-11(10-27(4)25)7-17(12)26-3/h5-9,18,21-22H,10H2,1-4H3,(H,23,24)
InChIKeyVESRLANIMJNJGC-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.34
Rot. Bonds4

About 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 70353763) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
PubChem CID70353763
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1cc(CS(C)=O)ccc1C1Nc2cc3c(cc2N1)C(C)(C)C(=O)N3
InChIInChI=1S/C20H23N3O3S/c1-20(2)13-8-15-16(9-14(13)23-19(20)24)22-18(21-15)12-6-5-11(10-27(4)25)7-17(12)26-3/h5-9,18,21-22H,10H2,1-4H3,(H,23,24)
InChIKeyVESRLANIMJNJGC-UHFFFAOYSA-N
XLogP3.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (CID 70353763) is 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is COc1cc(CS(C)=O)ccc1C1Nc2cc3c(cc2N1)C(C)(C)C(=O)N3.
What is the InChIKey of 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is VESRLANIMJNJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-20(2)13-8-15-16(9-14(13)23-19(20)24)22-18(21-15)12-6-5-11(10-27(4)25)7-17(12)26-3/h5-9,18,21-22H,10H2,1-4H3,(H,23,24).
What are the key properties of 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 385.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(methylsulfinylmethyl)phenyl]-7,7-dimethyl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 70353763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).