2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C22H23N3O2 — CID 55528927

IUPAC2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c1
InChIInChI=1S/C22H23N3O2/c1-15-5-3-6-18(13-15)27-16(2)22(26)25-11-8-17(9-12-25)20-14-24-21-19(20)7-4-10-23-21/h3-8,10,13-14,16H,9,11-12H2,1-2H3,(H,23,24)
InChIKeyCJOGCIRBGZTQKD-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.95
Rot. Bonds4

About 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 55528927) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID55528927
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c1
InChIInChI=1S/C22H23N3O2/c1-15-5-3-6-18(13-15)27-16(2)22(26)25-11-8-17(9-12-25)20-14-24-21-19(20)7-4-10-23-21/h3-8,10,13-14,16H,9,11-12H2,1-2H3,(H,23,24)
InChIKeyCJOGCIRBGZTQKD-UHFFFAOYSA-N
XLogP3.95
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-N-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-yl]benzamide
CID 42939014
1-[5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
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N-(4-acetamido-3,5-dimethylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
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[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 24632257
(2S)-2-(4-nitrophenyl)sulfanyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
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N-(2-phenoxyethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
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(3,4-difluorophenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
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benzyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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(2,3-dimethyl-1H-indol-5-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
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N-(oxan-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
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N-[(3-fluorophenyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 55528927) is 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is Cc1cccc(OC(C)C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is CJOGCIRBGZTQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-5-3-6-18(13-15)27-16(2)22(26)25-11-8-17(9-12-25)20-14-24-21-19(20)7-4-10-23-21/h3-8,10,13-14,16H,9,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 361.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 55528927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).