butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate

C14H18N2O2 — CID 145054628

IUPACbutyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate
SMILESCCCCOC(=O)Cc1cnc2c(ccn2C)c1
InChIInChI=1S/C14H18N2O2/c1-3-4-7-18-13(17)9-11-8-12-5-6-16(2)14(12)15-10-11/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyNYQNBNNIOAZODD-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.46
Rot. Bonds5

About butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate

butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate (PubChem CID 145054628) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate
PubChem CID145054628
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namebutyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate
SMILESCCCCOC(=O)Cc1cnc2c(ccn2C)c1
InChIInChI=1S/C14H18N2O2/c1-3-4-7-18-13(17)9-11-8-12-5-6-16(2)14(12)15-10-11/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyNYQNBNNIOAZODD-UHFFFAOYSA-N
XLogP2.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate
CID 153305749
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 2-(7-methoxyquinolin-3-yl)acetate
CID 90417413
butyl 2-[(6-methyl-3-pyridinyl)methylamino]acetate
CID 62996750
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
butyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 113221190
2-fluoroethyl 2-[5-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]-3-pyridinyl]acetate
CID 23158767

Frequently Asked Questions

What is the IUPAC name of butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate?
The IUPAC name of butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate (CID 145054628) is butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate.
What is the SMILES notation for butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate?
The canonical SMILES for butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate is CCCCOC(=O)Cc1cnc2c(ccn2C)c1.
What is the InChIKey of butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate?
The InChIKey is NYQNBNNIOAZODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-4-7-18-13(17)9-11-8-12-5-6-16(2)14(12)15-10-11/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate?
butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate has a molecular weight of 246.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetate is sourced from PubChem (CID 145054628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).