methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate

C21H21N3O5 — CID 21272732

IUPACmethyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-21(2)13-8-15-16(9-14(13)24-20(21)26)23-19(22-15)12-6-5-11(7-17(12)27-3)29-10-18(25)28-4/h5-9H,10H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyYZTZIPYVNIBMPL-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate

methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate (PubChem CID 21272732) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate
PubChem CID21272732
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namemethyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-21(2)13-8-15-16(9-14(13)24-20(21)26)23-19(22-15)12-6-5-11(7-17(12)27-3)29-10-18(25)28-4/h5-9H,10H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyYZTZIPYVNIBMPL-UHFFFAOYSA-N
XLogP3.02
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate (CID 21272732) is methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate is COC(=O)COc1ccc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4)c(OC)c1.
What is the InChIKey of methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate?
The InChIKey is YZTZIPYVNIBMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-21(2)13-8-15-16(9-14(13)24-20(21)26)23-19(22-15)12-6-5-11(7-17(12)27-3)29-10-18(25)28-4/h5-9H,10H2,1-4H3,(H,22,23)(H,24,26).
What are the key properties of methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate?
methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate has a molecular weight of 395.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxyphenoxy]acetate is sourced from PubChem (CID 21272732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).