(2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol

C14H16N2O5 — CID 58133296

IUPAC(2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol
SMILESCC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](O)C1O
InChIInChI=1S/C14H16N2O5/c1-2-11-12(17)13(18)14(21-11)15-6-5-8-7-9(16(19)20)3-4-10(8)15/h3-7,11-14,17-18H,2H2,1H3/t11-,12?,13+,14-/m1/s1
InChIKeyAHVQDFWAMJVAJI-NIWMIYJQSA-N
MW292.29 g/mol
LogP1.58
Rot. Bonds3

About (2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol

(2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol (PubChem CID 58133296) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol
PubChem CID58133296
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol
SMILESCC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](O)C1O
InChIInChI=1S/C14H16N2O5/c1-2-11-12(17)13(18)14(21-11)15-6-5-8-7-9(16(19)20)3-4-10(8)15/h3-7,11-14,17-18H,2H2,1H3/t11-,12?,13+,14-/m1/s1
InChIKeyAHVQDFWAMJVAJI-NIWMIYJQSA-N
XLogP1.58
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol (CID 58133296) is (2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol is CC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@@H](O)C1O.
What is the InChIKey of (2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol?
The InChIKey is AHVQDFWAMJVAJI-NIWMIYJQSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-11-12(17)13(18)14(21-11)15-6-5-8-7-9(16(19)20)3-4-10(8)15/h3-7,11-14,17-18H,2H2,1H3/t11-,12?,13+,14-/m1/s1.
What are the key properties of (2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol?
(2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol has a molecular weight of 292.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-ethyl-5-(5-nitroindol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 58133296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).