[5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate

C17H18N2O7 — CID 20980734

IUPAC[5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate
SMILESCC(=O)OC1COC(n2ccc3cc([N+](=O)[O-])ccc32)CC1OC(C)=O
InChIInChI=1S/C17H18N2O7/c1-10(20)25-15-8-17(24-9-16(15)26-11(2)21)18-6-5-12-7-13(19(22)23)3-4-14(12)18/h3-7,15-17H,8-9H2,1-2H3
InChIKeyPNOPEOVYPBMYNT-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.33
Rot. Bonds4

About [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate

[5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate (PubChem CID 20980734) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate
PubChem CID20980734
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name[5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate
SMILESCC(=O)OC1COC(n2ccc3cc([N+](=O)[O-])ccc32)CC1OC(C)=O
InChIInChI=1S/C17H18N2O7/c1-10(20)25-15-8-17(24-9-16(15)26-11(2)21)18-6-5-12-7-13(19(22)23)3-4-14(12)18/h3-7,15-17H,8-9H2,1-2H3
InChIKeyPNOPEOVYPBMYNT-UHFFFAOYSA-N
XLogP2.33
TPSA109.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate
CID 23267754
[(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate
CID 102229242
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitroindol-1-yl)oxolane-3,4-diol
CID 11197152
2-(5-nitroindol-1-yl)propyl acetate
CID 174507560
trimethyl-(5-nitroindol-1-yl)silane
CID 553560
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
CID 172882906
[(2R,3S,5R)-5-ethyl-4-methyl-2-(5-nitroindol-1-yl)oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58133300
ethane;5-nitro-1-propan-2-ylindole
CID 143287721
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate
CID 50993150
[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate
CID 118184496
[(2R,5R)-4-hydroxy-2-(methoxymethyl)-5-(5-nitroindol-1-yl)oxolan-3-yl]oxy-methylphosphinic acid
CID 88901948

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate?
The IUPAC name of [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate (CID 20980734) is [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate.
What is the SMILES notation for [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate?
The canonical SMILES for [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate is CC(=O)OC1COC(n2ccc3cc([N+](=O)[O-])ccc32)CC1OC(C)=O.
What is the InChIKey of [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate?
The InChIKey is PNOPEOVYPBMYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-10(20)25-15-8-17(24-9-16(15)26-11(2)21)18-6-5-12-7-13(19(22)23)3-4-14(12)18/h3-7,15-17H,8-9H2,1-2H3.
What are the key properties of [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate?
[5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate has a molecular weight of 362.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate is sourced from PubChem (CID 20980734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).