1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one

C24H30N2O2 — CID 134150981

IUPAC1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc3cccnc32)cc1
InChIInChI=1S/C24H30N2O2/c1-2-3-4-5-6-7-9-20-11-13-23(14-12-20)28-19-22(27)18-26-17-15-21-10-8-16-25-24(21)26/h8,10-17H,2-7,9,18-19H2,1H3
InChIKeyPSHWYHDMPBHBFA-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.59
Rot. Bonds12

About 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one

1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one (PubChem CID 134150981) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one
PubChem CID134150981
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc3cccnc32)cc1
InChIInChI=1S/C24H30N2O2/c1-2-3-4-5-6-7-9-20-11-13-23(14-12-20)28-19-22(27)18-26-17-15-21-10-8-16-25-24(21)26/h8,10-17H,2-7,9,18-19H2,1H3
InChIKeyPSHWYHDMPBHBFA-UHFFFAOYSA-N
XLogP5.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.59
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

1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
CID 134139447
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
CID 12992907
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
CID 11502687
2-(4-octylphenoxy)acetic acid
CID 27145
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
2-(4-nonylphenoxy)acetamide
CID 54388059
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate
CID 12992901
3-(4-methoxyphenyl)-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)propanamide
CID 90556350
3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
CID 68841315
2-(4-butylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
CID 4066919
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
N-[(4-heptylphenyl)methyl]quinolin-8-amine
CID 71429498

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one?
The IUPAC name of 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one (CID 134150981) is 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one.
What is the SMILES notation for 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one?
The canonical SMILES for 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one is CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cccnc32)cc1.
What is the InChIKey of 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one?
The InChIKey is PSHWYHDMPBHBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-3-4-5-6-7-9-20-11-13-23(14-12-20)28-19-22(27)18-26-17-15-21-10-8-16-25-24(21)26/h8,10-17H,2-7,9,18-19H2,1H3.
What are the key properties of 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one?
1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one has a molecular weight of 378.52 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one is sourced from PubChem (CID 134150981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).