butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate

C14H16N2O3 — CID 66416024

IUPACbutyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate
SMILESCCCCOC(=O)Cn1cc(C=O)c2cccnc21
InChIInChI=1S/C14H16N2O3/c1-2-3-7-19-13(18)9-16-8-11(10-17)12-5-4-6-15-14(12)16/h4-6,8,10H,2-3,7,9H2,1H3
InChIKeyVNJYJCXGKSCOKL-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.19
Rot. Bonds6

About butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate

butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate (PubChem CID 66416024) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate
PubChem CID66416024
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namebutyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate
SMILESCCCCOC(=O)Cn1cc(C=O)c2cccnc21
InChIInChI=1S/C14H16N2O3/c1-2-3-7-19-13(18)9-16-8-11(10-17)12-5-4-6-15-14(12)16/h4-6,8,10H,2-3,7,9H2,1H3
InChIKeyVNJYJCXGKSCOKL-UHFFFAOYSA-N
XLogP2.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66415107
butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66411609
1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 106716449
1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 77133202
1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66413891
1-[3-(dimethylamino)propyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 114526130
1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66416218
ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate
CID 14490470
1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 141421133
1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66415652
1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66414463
butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate
CID 62223337

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate?
The IUPAC name of butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate (CID 66416024) is butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate.
What is the SMILES notation for butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate?
The canonical SMILES for butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate is CCCCOC(=O)Cn1cc(C=O)c2cccnc21.
What is the InChIKey of butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate?
The InChIKey is VNJYJCXGKSCOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-7-19-13(18)9-16-8-11(10-17)12-5-4-6-15-14(12)16/h4-6,8,10H,2-3,7,9H2,1H3.
What are the key properties of butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate?
butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate has a molecular weight of 260.29 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate is sourced from PubChem (CID 66416024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).