(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol

C15H18N2O4 — CID 58133298

IUPAC(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol
SMILESCC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](O)C1C
InChIInChI=1S/C15H18N2O4/c1-3-13-9(2)14(18)15(21-13)16-7-6-10-8-11(17(19)20)4-5-12(10)16/h4-9,13-15,18H,3H2,1-2H3/t9?,13-,14+,15-/m1/s1
InChIKeyLPVHIKKURNNURD-IJMHRLNKSA-N
MW290.32 g/mol
LogP2.85
Rot. Bonds3

About (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol

(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol (PubChem CID 58133298) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol
PubChem CID58133298
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol
SMILESCC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](O)C1C
InChIInChI=1S/C15H18N2O4/c1-3-13-9(2)14(18)15(21-13)16-7-6-10-8-11(17(19)20)4-5-12(10)16/h4-9,13-15,18H,3H2,1-2H3/t9?,13-,14+,15-/m1/s1
InChIKeyLPVHIKKURNNURD-IJMHRLNKSA-N
XLogP2.85
TPSA77.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol (CID 58133298) is (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol is CC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](O)C1C.
What is the InChIKey of (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol?
The InChIKey is LPVHIKKURNNURD-IJMHRLNKSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-13-9(2)14(18)15(21-13)16-7-6-10-8-11(17(19)20)4-5-12(10)16/h4-9,13-15,18H,3H2,1-2H3/t9?,13-,14+,15-/m1/s1.
What are the key properties of (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol?
(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol has a molecular weight of 290.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-ol is sourced from PubChem (CID 58133298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).