ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate

C14H17N3O3 — CID 67937685

IUPACethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
SMILESCCOC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(C)N3
InChIInChI=1S/C14H17N3O3/c1-4-20-13(19)14(3)8-5-10-11(16-7(2)15-10)6-9(8)17-12(14)18/h5-7,15-16H,4H2,1-3H3,(H,17,18)
InChIKeyTYYXOGDAGUQNQN-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.64
Rot. Bonds2

About ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate

ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate (PubChem CID 67937685) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
PubChem CID67937685
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
SMILESCCOC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(C)N3
InChIInChI=1S/C14H17N3O3/c1-4-20-13(19)14(3)8-5-10-11(16-7(2)15-10)6-9(8)17-12(14)18/h5-7,15-16H,4H2,1-3H3,(H,17,18)
InChIKeyTYYXOGDAGUQNQN-UHFFFAOYSA-N
XLogP1.64
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate with MolForge

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Related Compounds

ethyl 5-(2-amino-3-ethoxy-3-oxopropanoyl)-3-methyl-2-oxo-1H-indole-3-carboxylate
CID 70394280
ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848640
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
CID 59778158
ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate
CID 21272699
ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate
CID 117065700
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
3-(7,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-2-yl)propanoic acid
CID 70415644
ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
CID 88601374
tert-butyl (3S)-3,5-dimethyl-2-oxo-1H-indole-3-carboxylate
CID 177465055
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
7-acetyl-7-methyl-2-pyridin-3-yl-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
CID 67937775

Frequently Asked Questions

What is the IUPAC name of ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
The IUPAC name of ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate (CID 67937685) is ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate.
What is the SMILES notation for ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
The canonical SMILES for ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate is CCOC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(C)N3.
What is the InChIKey of ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
The InChIKey is TYYXOGDAGUQNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-4-20-13(19)14(3)8-5-10-11(16-7(2)15-10)6-9(8)17-12(14)18/h5-7,15-16H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate?
ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate is sourced from PubChem (CID 67937685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).