4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid

C19H17N3O4 — CID 21272689

IUPAC4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3
InChIInChI=1S/C19H17N3O4/c1-19(2)11-7-13-14(8-12(11)22-18(19)25)21-16(20-13)10-5-4-9(17(23)24)6-15(10)26-3/h4-8H,1-3H3,(H,20,21)(H,22,25)(H,23,24)
InChIKeyURVIQCAAHXFPLW-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.17
Rot. Bonds3

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

4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid (PubChem CID 21272689) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid
PubChem CID21272689
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3
InChIInChI=1S/C19H17N3O4/c1-19(2)11-7-13-14(8-12(11)22-18(19)25)21-16(20-13)10-5-4-9(17(23)24)6-15(10)26-3/h4-8H,1-3H3,(H,20,21)(H,22,25)(H,23,24)
InChIKeyURVIQCAAHXFPLW-UHFFFAOYSA-N
XLogP3.17
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid?
The IUPAC name of 4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid (CID 21272689) is 4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid?
The canonical SMILES for 4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1-c1nc2cc3c(cc2[nH]1)C(C)(C)C(=O)N3.
What is the InChIKey of 4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid?
The InChIKey is URVIQCAAHXFPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-19(2)11-7-13-14(8-12(11)22-18(19)25)21-16(20-13)10-5-4-9(17(23)24)6-15(10)26-3/h4-8H,1-3H3,(H,20,21)(H,22,25)(H,23,24).
What are the key properties of 4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid?
4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid is sourced from PubChem (CID 21272689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).