1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

C15H20N2O2 — CID 66416218

IUPAC1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCC(C)CCOCCn1cc(C=O)c2cccnc21
InChIInChI=1S/C15H20N2O2/c1-12(2)5-8-19-9-7-17-10-13(11-18)14-4-3-6-16-15(14)17/h3-4,6,10-12H,5,7-9H2,1-2H3
InChIKeyXESULKKUZWOHNV-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.91
Rot. Bonds7

About 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 66416218) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID66416218
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCC(C)CCOCCn1cc(C=O)c2cccnc21
InChIInChI=1S/C15H20N2O2/c1-12(2)5-8-19-9-7-17-10-13(11-18)14-4-3-6-16-15(14)17/h3-4,6,10-12H,5,7-9H2,1-2H3
InChIKeyXESULKKUZWOHNV-UHFFFAOYSA-N
XLogP2.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66415652
1-[1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-2-amine
CID 66410681
1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 77133202
1-[3-(dimethylamino)propyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 114526130
1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66414463
1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 106716449
1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66414865
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66413696
1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66413891
butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate
CID 66416024
1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 79182622
1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 82888712

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 66416218) is 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is CC(C)CCOCCn1cc(C=O)c2cccnc21.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is XESULKKUZWOHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(2)5-8-19-9-7-17-10-13(11-18)14-4-3-6-16-15(14)17/h3-4,6,10-12H,5,7-9H2,1-2H3.
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 260.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 66416218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).