2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone

C16H17N3O4 — CID 95571183

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1c2ccc([N+](=O)[O-])cc2C[C@H]1C
InChIInChI=1S/C16H17N3O4/c1-9-6-12-7-13(19(21)22)4-5-15(12)18(9)16(20)8-14-10(2)17-23-11(14)3/h4-5,7,9H,6,8H2,1-3H3/t9-/m1/s1
InChIKeyCTUMTXBFRUNWEZ-SECBINFHSA-N
MW315.33 g/mol
LogP2.72
Rot. Bonds3

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone (PubChem CID 95571183) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
PubChem CID95571183
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1c2ccc([N+](=O)[O-])cc2C[C@H]1C
InChIInChI=1S/C16H17N3O4/c1-9-6-12-7-13(19(21)22)4-5-15(12)18(9)16(20)8-14-10(2)17-23-11(14)3/h4-5,7,9H,6,8H2,1-3H3/t9-/m1/s1
InChIKeyCTUMTXBFRUNWEZ-SECBINFHSA-N
XLogP2.72
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37161899
2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
CID 95571191
(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 56825575
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55653108
furan-2-yl-(2-methyl-5-nitro-2,3-dihydroindol-1-yl)methanone
CID 56825589
(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-pyridin-2-ylmethanone
CID 56825583
6-methyl-4-[(2R)-2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl]-1H-pyridin-2-one
CID 99584557
2-methyl-5-nitro-2,3-dihydroindol-1-amine
CID 154151667
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55448927
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 95772893
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2426459
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydroindol-1-yl]ethanone
CID 110876590

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone (CID 95571183) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone is Cc1noc(C)c1CC(=O)N1c2ccc([N+](=O)[O-])cc2C[C@H]1C.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is CTUMTXBFRUNWEZ-SECBINFHSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9-6-12-7-13(19(21)22)4-5-15(12)18(9)16(20)8-14-10(2)17-23-11(14)3/h4-5,7,9H,6,8H2,1-3H3/t9-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 315.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 95571183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).