1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone

C17H16FN3O3 — CID 118348586

IUPAC1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone
SMILESC=Nc1[nH]c2c(F)c(-c3c(C)noc3C)c(OC)cc2c1C(C)=O
InChIInChI=1S/C17H16FN3O3/c1-7-12(9(3)24-21-7)14-11(23-5)6-10-13(8(2)22)17(19-4)20-16(10)15(14)18/h6,20H,4H2,1-3,5H3
InChIKeyIMUZCLOGGOHNKV-UHFFFAOYSA-N
MW329.33 g/mol
LogP4.12
Rot. Bonds4

About 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone

1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone (PubChem CID 118348586) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone
PubChem CID118348586
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone
SMILESC=Nc1[nH]c2c(F)c(-c3c(C)noc3C)c(OC)cc2c1C(C)=O
InChIInChI=1S/C17H16FN3O3/c1-7-12(9(3)24-21-7)14-11(23-5)6-10-13(8(2)22)17(19-4)20-16(10)15(14)18/h6,20H,4H2,1-3,5H3
InChIKeyIMUZCLOGGOHNKV-UHFFFAOYSA-N
XLogP4.12
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1H-[1,3]oxazolo[5,4-c]quinoline-4-carboxylate
CID 140700753
N-(3-cyclopropyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-6-methoxy-2-methyl-2,9-dihydro-1H-pyrimido[4,5-b]indol-4-amine
CID 118348606
1-(4-fluoro-2,6-dimethoxyphenyl)ethanone
CID 117287701
1-(7-methoxy-2,5-dimethyl-1H-indol-3-yl)ethanone
CID 82493293
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-oxo-3,9-dihydropyrimido[4,5-b]indole-2-carboxylic acid
CID 136640897
2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid
CID 70661965
4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxyphenol
CID 53220724
1-(3-bromo-2-fluoro-4,6-dimethoxyphenyl)ethanone
CID 84811157
3-(1-aminoethenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinolin-4-amine
CID 89426764
1-[2,6-dimethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 84803559
1-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-3H-imidazo[4,5-c]quinolin-2-one
CID 164609567
4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
CID 118340553

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone (CID 118348586) is 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone is C=Nc1[nH]c2c(F)c(-c3c(C)noc3C)c(OC)cc2c1C(C)=O.
What is the InChIKey of 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone?
The InChIKey is IMUZCLOGGOHNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-7-12(9(3)24-21-7)14-11(23-5)6-10-13(8(2)22)17(19-4)20-16(10)15(14)18/h6,20H,4H2,1-3,5H3.
What are the key properties of 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone?
1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone has a molecular weight of 329.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-fluoro-5-methoxy-2-(methylideneamino)-1H-indol-3-yl]ethanone is sourced from PubChem (CID 118348586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).