1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone

C17H24N2O2 — CID 141421133

IUPAC1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCCCCOCCCCn1cc(C(C)=O)c2cccnc21
InChIInChI=1S/C17H24N2O2/c1-3-4-11-21-12-6-5-10-19-13-16(14(2)20)15-8-7-9-18-17(15)19/h7-9,13H,3-6,10-12H2,1-2H3
InChIKeyIOKCWIFDKOXUMK-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.84
Rot. Bonds9

About 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone

1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone (PubChem CID 141421133) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
PubChem CID141421133
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCCCCOCCCCn1cc(C(C)=O)c2cccnc21
InChIInChI=1S/C17H24N2O2/c1-3-4-11-21-12-6-5-10-19-13-16(14(2)20)15-8-7-9-18-17(15)19/h7-9,13H,3-6,10-12H2,1-2H3
InChIKeyIOKCWIFDKOXUMK-UHFFFAOYSA-N
XLogP3.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.84
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

methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
CID 58719772
4-oxo-1-pentyl-1,8-naphthyridine-3-carboxylic acid
CID 23636390
2-[1-(2-butoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 66413024
N-(2-methoxyethyl)-1-propylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162969
1-[1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 118567251
(1-pentylpyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 66415692
N-[(1-octylpyrrolo[2,3-b]pyridin-3-yl)methyl]ethanamine
CID 66411018
N-(2-ethylphenyl)-1-propylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162961
butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66415107
3-chloro-2-methyl-5-(trifluoromethyl)pyridine;1-[1-[3-(dipropylamino)propyl]pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 143503298
1-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanone
CID 2768415
2-(1-hexylpyrrolo[2,3-b]pyridin-3-yl)ethanamine
CID 66411058

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The IUPAC name of 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone (CID 141421133) is 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone is CCCCOCCCCn1cc(C(C)=O)c2cccnc21.
What is the InChIKey of 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The InChIKey is IOKCWIFDKOXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-4-11-21-12-6-5-10-19-13-16(14(2)20)15-8-7-9-18-17(15)19/h7-9,13H,3-6,10-12H2,1-2H3.
What are the key properties of 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?
1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone has a molecular weight of 288.39 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 141421133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).