(3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one

C16H17N3O6 — CID 139200279

IUPAC(3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one
SMILESCCc1noc([C@H](C)[C@@]2(O)C(=O)Nc3ccc(OC)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6/c1-4-11-13(19(22)23)14(25-18-11)8(2)16(21)10-7-9(24-3)5-6-12(10)17-15(16)20/h5-8,21H,4H2,1-3H3,(H,17,20)/t8-,16-/m0/s1
InChIKeyZKMNSLPWVLQKHB-PWJLMRLQSA-N
MW347.33 g/mol
LogP2.10
Rot. Bonds5

About (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one

(3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one (PubChem CID 139200279) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one
PubChem CID139200279
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name(3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one
SMILESCCc1noc([C@H](C)[C@@]2(O)C(=O)Nc3ccc(OC)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O6/c1-4-11-13(19(22)23)14(25-18-11)8(2)16(21)10-7-9(24-3)5-6-12(10)17-15(16)20/h5-8,21H,4H2,1-3H3,(H,17,20)/t8-,16-/m0/s1
InChIKeyZKMNSLPWVLQKHB-PWJLMRLQSA-N
XLogP2.10
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one?
The IUPAC name of (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one (CID 139200279) is (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one?
The canonical SMILES for (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one is CCc1noc([C@H](C)[C@@]2(O)C(=O)Nc3ccc(OC)cc32)c1[N+](=O)[O-].
What is the InChIKey of (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one?
The InChIKey is ZKMNSLPWVLQKHB-PWJLMRLQSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-4-11-13(19(22)23)14(25-18-11)8(2)16(21)10-7-9(24-3)5-6-12(10)17-15(16)20/h5-8,21H,4H2,1-3H3,(H,17,20)/t8-,16-/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one?
(3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one has a molecular weight of 347.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(3-ethyl-4-nitro-1,2-oxazol-5-yl)ethyl]-3-hydroxy-5-methoxy-1H-indol-2-one is sourced from PubChem (CID 139200279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).