methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate

C16H14N2O3 — CID 121191028

IUPACmethyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1Cc2cccnc2C1
InChIInChI=1S/C16H14N2O3/c1-21-16(20)13-7-3-2-6-12(13)15(19)18-9-11-5-4-8-17-14(11)10-18/h2-8H,9-10H2,1H3
InChIKeyNJCWBCZDZSHKQP-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.02
Rot. Bonds2

About methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate

methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate (PubChem CID 121191028) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate
PubChem CID121191028
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1Cc2cccnc2C1
InChIInChI=1S/C16H14N2O3/c1-21-16(20)13-7-3-2-6-12(13)15(19)18-9-11-5-4-8-17-14(11)10-18/h2-8H,9-10H2,1H3
InChIKeyNJCWBCZDZSHKQP-UHFFFAOYSA-N
XLogP2.02
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate?
The IUPAC name of methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate (CID 121191028) is methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate.
What is the SMILES notation for methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate?
The canonical SMILES for methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate is COC(=O)c1ccccc1C(=O)N1Cc2cccnc2C1.
What is the InChIKey of methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate?
The InChIKey is NJCWBCZDZSHKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-16(20)13-7-3-2-6-12(13)15(19)18-9-11-5-4-8-17-14(11)10-18/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate?
methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate has a molecular weight of 282.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)benzoate is sourced from PubChem (CID 121191028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).