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

C14H19N3O2 — CID 66415107

IUPACbutyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
SMILESCCCCOC(=O)Cn1cc(CN)c2cccnc21
InChIInChI=1S/C14H19N3O2/c1-2-3-7-19-13(18)10-17-9-11(8-15)12-5-4-6-16-14(12)17/h4-6,9H,2-3,7-8,10,15H2,1H3
InChIKeyNFEDRQOAPPQFGG-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.84
Rot. Bonds6

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

butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate (PubChem CID 66415107) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
PubChem CID66415107
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namebutyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
SMILESCCCCOC(=O)Cn1cc(CN)c2cccnc21
InChIInChI=1S/C14H19N3O2/c1-2-3-7-19-13(18)10-17-9-11(8-15)12-5-4-6-16-14(12)17/h4-6,9H,2-3,7-8,10,15H2,1H3
InChIKeyNFEDRQOAPPQFGG-UHFFFAOYSA-N
XLogP1.84
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66411609
butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate
CID 66416024
(1-pentylpyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 66415692
2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-ethylacetamide
CID 66414520
(1-ethylpyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 66414119
2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 66414126
2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyanomethyl)acetamide
CID 66413943
2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-methylpropyl)acetamide
CID 66416278
2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 66415886
2-[1-(2-butoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 66413024
2-(1-hexylpyrrolo[2,3-b]pyridin-3-yl)ethanamine
CID 66411058
[1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]methanamine
CID 66416272

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate?
The IUPAC name of butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate (CID 66415107) is butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate.
What is the SMILES notation for butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate?
The canonical SMILES for butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate is CCCCOC(=O)Cn1cc(CN)c2cccnc21.
What is the InChIKey of butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate?
The InChIKey is NFEDRQOAPPQFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-3-7-19-13(18)10-17-9-11(8-15)12-5-4-6-16-14(12)17/h4-6,9H,2-3,7-8,10,15H2,1H3.
What are the key properties of butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate?
butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate has a molecular weight of 261.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate is sourced from PubChem (CID 66415107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).