1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone

C18H18N2O2 — CID 138577920

IUPAC1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)C)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C18H18N2O2/c1-11(2)13-4-5-16(12(3)21)17(9-13)22-15-8-14-6-7-19-18(14)20-10-15/h4-11H,1-3H3,(H,19,20)
InChIKeyXKNYJWDNMVNFRI-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.68
Rot. Bonds4

About 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone

1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone (PubChem CID 138577920) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone
PubChem CID138577920
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)C)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C18H18N2O2/c1-11(2)13-4-5-16(12(3)21)17(9-13)22-15-8-14-6-7-19-18(14)20-10-15/h4-11H,1-3H3,(H,19,20)
InChIKeyXKNYJWDNMVNFRI-UHFFFAOYSA-N
XLogP4.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 169443489
methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 152853712
5-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-1H-pyrrolo[2,3-b]pyridine
CID 158881003
methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 134256971
4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134446807
1-[2-amino-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone
CID 104529321
4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134173284
methyl 5-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxylate
CID 175125687
potassium;methyl 2,4-difluorobenzoate;methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxido-oxidooxy-oxophosphanium;potassiopotassium;1H-pyrrolo[2,3-b]pyridin-5-ol
CID 157079017
4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175590553
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155668994
4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155473120

Frequently Asked Questions

What is the IUPAC name of 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone?
The IUPAC name of 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone (CID 138577920) is 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone is CC(=O)c1ccc(C(C)C)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone?
The InChIKey is XKNYJWDNMVNFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11(2)13-4-5-16(12(3)21)17(9-13)22-15-8-14-6-7-19-18(14)20-10-15/h4-11H,1-3H3,(H,19,20).
What are the key properties of 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone?
1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone has a molecular weight of 294.35 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone is sourced from PubChem (CID 138577920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).