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

C16H23N3O2 — CID 66411609

IUPACbutyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
SMILESCCCCOC(=O)Cn1cc(CNCC)c2cccnc21
InChIInChI=1S/C16H23N3O2/c1-3-5-9-21-15(20)12-19-11-13(10-17-4-2)14-7-6-8-18-16(14)19/h6-8,11,17H,3-5,9-10,12H2,1-2H3
InChIKeyXHBPKLHYEPVZKB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.49
Rot. Bonds8

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

butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate (PubChem CID 66411609) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
PubChem CID66411609
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namebutyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
SMILESCCCCOC(=O)Cn1cc(CNCC)c2cccnc21
InChIInChI=1S/C16H23N3O2/c1-3-5-9-21-15(20)12-19-11-13(10-17-4-2)14-7-6-8-18-16(14)19/h6-8,11,17H,3-5,9-10,12H2,1-2H3
InChIKeyXHBPKLHYEPVZKB-UHFFFAOYSA-N
XLogP2.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate?
The IUPAC name of butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate (CID 66411609) is butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate.
What is the SMILES notation for butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate?
The canonical SMILES for butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate is CCCCOC(=O)Cn1cc(CNCC)c2cccnc21.
What is the InChIKey of butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate?
The InChIKey is XHBPKLHYEPVZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-5-9-21-15(20)12-19-11-13(10-17-4-2)14-7-6-8-18-16(14)19/h6-8,11,17H,3-5,9-10,12H2,1-2H3.
What are the key properties of butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate?
butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate has a molecular weight of 289.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate is sourced from PubChem (CID 66411609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).