1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde

C15H13N3O — CID 143014628

IUPAC1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESC#C/N=C/C(=C\C)n1c(C)c(C=O)c2cccnc21
InChIInChI=1S/C15H13N3O/c1-4-12(9-16-5-2)18-11(3)14(10-19)13-7-6-8-17-15(13)18/h2,4,6-10H,1,3H3/b12-4+,16-9+
InChIKeyOKKDUXLOXHPKEB-RKRDBFIGSA-N
MW251.29 g/mol
LogP2.68
Rot. Bonds3

About 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde

1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 143014628) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID143014628
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESC#C/N=C/C(=C\C)n1c(C)c(C=O)c2cccnc21
InChIInChI=1S/C15H13N3O/c1-4-12(9-16-5-2)18-11(3)14(10-19)13-7-6-8-17-15(13)18/h2,4,6-10H,1,3H3/b12-4+,16-9+
InChIKeyOKKDUXLOXHPKEB-RKRDBFIGSA-N
XLogP2.68
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-propan-2-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 84670724
4-chloro-2-hydroxyimino-1-propyl-1,8-naphthyridine-3-carbaldehyde
CID 139636127
1-but-2-enylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 77133202
6-oxobenzo[c][1,8]naphthyridine-5-carboxamide
CID 173214954
1,2-dimethylpyrrolo[2,3-b]pyridin-3-amine
CID 82415409
2-chloro-1-pyridin-3-ylpyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 59754755
2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde
CID 91690166
8-hydroxy-6-methyl-5-[methyl(methylsulfanyl)amino]quinoline-7-carbaldehyde
CID 143584291
3-methoxypyrazolo[5,4-b]pyridine-1-carbonitrile
CID 118879404
1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 172860520
8-hydroxy-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 18737197
1-(2-methyl-3-pyridinyl)but-3-yn-1-one
CID 105076440

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 143014628) is 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde is C#C/N=C/C(=C\C)n1c(C)c(C=O)c2cccnc21.
What is the InChIKey of 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is OKKDUXLOXHPKEB-RKRDBFIGSA-N. The full InChI is InChI=1S/C15H13N3O/c1-4-12(9-16-5-2)18-11(3)14(10-19)13-7-6-8-17-15(13)18/h2,4,6-10H,1,3H3/b12-4+,16-9+.
What are the key properties of 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde?
1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 251.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-ethynyliminobut-2-en-2-yl]-2-methylpyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 143014628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).