7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

C17H16N4O2 — CID 67937775

IUPAC7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(c1cccnc1)N3
InChIInChI=1S/C17H16N4O2/c1-9(22)17(2)11-6-13-14(7-12(11)21-16(17)23)20-15(19-13)10-4-3-5-18-8-10/h3-8,15,19-20H,1-2H3,(H,21,23)
InChIKeyYMMJYVRORCYRLW-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.42
Rot. Bonds2

About 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 67937775) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
PubChem CID67937775
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(c1cccnc1)N3
InChIInChI=1S/C17H16N4O2/c1-9(22)17(2)11-6-13-14(7-12(11)21-16(17)23)20-15(19-13)10-4-3-5-18-8-10/h3-8,15,19-20H,1-2H3,(H,21,23)
InChIKeyYMMJYVRORCYRLW-UHFFFAOYSA-N
XLogP2.42
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (CID 67937775) is 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is CC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(c1cccnc1)N3.
What is the InChIKey of 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is YMMJYVRORCYRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-9(22)17(2)11-6-13-14(7-12(11)21-16(17)23)20-15(19-13)10-4-3-5-18-8-10/h3-8,15,19-20H,1-2H3,(H,21,23).
What are the key properties of 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 308.34 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 67937775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).