oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate

C15H16N2O5 — CID 56809309

IUPACoxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate
SMILESO=C(OCC1CCCCO1)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H16N2O5/c18-15(22-9-11-3-1-2-6-21-11)13-8-16-14-7-10(17(19)20)4-5-12(13)14/h4-5,7-8,11,16H,1-3,6,9H2
InChIKeyUNIIHSHPVLOLBL-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.80
Rot. Bonds4

About oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate

oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate (PubChem CID 56809309) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate
PubChem CID56809309
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nameoxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate
SMILESO=C(OCC1CCCCO1)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H16N2O5/c18-15(22-9-11-3-1-2-6-21-11)13-8-16-14-7-10(17(19)20)4-5-12(13)14/h4-5,7-8,11,16H,1-3,6,9H2
InChIKeyUNIIHSHPVLOLBL-UHFFFAOYSA-N
XLogP2.80
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.80
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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Related Compounds

[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
oxan-2-ylmethyl 2-chloro-5-nitropyridine-3-carboxylate
CID 103916946
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968
(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone
CID 62907561
(5-nitro-1H-indol-3-yl)-(oxan-2-yl)methanone
CID 62215299
[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
CID 66663133
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate?
The IUPAC name of oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate (CID 56809309) is oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate is O=C(OCC1CCCCO1)c1c[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate?
The InChIKey is UNIIHSHPVLOLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c18-15(22-9-11-3-1-2-6-21-11)13-8-16-14-7-10(17(19)20)4-5-12(13)14/h4-5,7-8,11,16H,1-3,6,9H2.
What are the key properties of oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate?
oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 6-nitro-1H-indole-3-carboxylate is sourced from PubChem (CID 56809309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).