1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one

C20H19N3O2 — CID 147967205

IUPAC1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC=C(c2ccnc3[nH]cc(-c4cnco4)c23)C1
InChIInChI=1S/C20H19N3O2/c1-2-15(24)9-13-4-3-5-14(8-13)16-6-7-22-20-19(16)17(10-23-20)18-11-21-12-25-18/h2,5-7,10-13H,1,3-4,8-9H2,(H,22,23)
InChIKeyIQQMHANGXUAUPV-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.55
Rot. Bonds5

About 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one

1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one (PubChem CID 147967205) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
PubChem CID147967205
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC=C(c2ccnc3[nH]cc(-c4cnco4)c23)C1
InChIInChI=1S/C20H19N3O2/c1-2-15(24)9-13-4-3-5-14(8-13)16-6-7-22-20-19(16)17(10-23-20)18-11-21-12-25-18/h2,5-7,10-13H,1,3-4,8-9H2,(H,22,23)
InChIKeyIQQMHANGXUAUPV-UHFFFAOYSA-N
XLogP4.55
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127045880
N-[(1R)-3-amino-3-oxo-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 24861177
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]methyl]pyridine-3-carboxamide
CID 59362448
N-(3-(5-(oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)methacrylamide
CID 89630021
2-methyl-N-[3-[5-(1,3-oxazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 89630043
prop-2-enyl (3R)-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-2-yl]propanoate
CID 123869978
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazol-4-yl]methyl]pyridine-3-carboxamide
CID 136203285
US11498919, Example 23
CID 166594381
5-[4-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole
CID 137632446
N-(furan-2-ylmethyl)-2-[5-(2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134807268
5-phenyl-2-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-oxazole
CID 19705296
US20230339900, Example 6
CID 162761070

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
The IUPAC name of 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one (CID 147967205) is 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
The canonical SMILES for 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one is C=CC(=O)CC1CCC=C(c2ccnc3[nH]cc(-c4cnco4)c23)C1.
What is the InChIKey of 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
The InChIKey is IQQMHANGXUAUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-2-15(24)9-13-4-3-5-14(8-13)16-6-7-22-20-19(16)17(10-23-20)18-11-21-12-25-18/h2,5-7,10-13H,1,3-4,8-9H2,(H,22,23).
What are the key properties of 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one?
1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one has a molecular weight of 333.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-en-1-yl]but-3-en-2-one is sourced from PubChem (CID 147967205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).