3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole

C16H16N2O4 — CID 57384806

IUPAC3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]cc(C3=CCC4(CC3)OCCO4)c2c1
InChIInChI=1S/C16H16N2O4/c19-18(20)12-1-2-15-13(9-12)14(10-17-15)11-3-5-16(6-4-11)21-7-8-22-16/h1-3,9-10,17H,4-8H2
InChIKeyWGPUBARQNYBGDS-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.39
Rot. Bonds2

About 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole

3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole (PubChem CID 57384806) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole
PubChem CID57384806
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole
SMILESO=[N+]([O-])c1ccc2[nH]cc(C3=CCC4(CC3)OCCO4)c2c1
InChIInChI=1S/C16H16N2O4/c19-18(20)12-1-2-15-13(9-12)14(10-17-15)11-3-5-16(6-4-11)21-7-8-22-16/h1-3,9-10,17H,4-8H2
InChIKeyWGPUBARQNYBGDS-UHFFFAOYSA-N
XLogP3.39
TPSA77.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-methyl-4-(6-nitro-1H-indol-3-yl)cyclohex-3-en-1-amine
CID 69095871
3-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-1H-indole-6-carboxylic acid
CID 58907399
ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid
CID 66912496
3-(4-ethylcyclohexen-1-yl)-6-nitro-1H-indole
CID 143559816
1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione
CID 70365665
4-(5-nitro-1H-indol-3-yl)-1,3-thiazol-2-amine
CID 43152085
5-nitro-1H-indole-3-sulfinic acid
CID 165454900
3-cyclohexyl-5-nitro-1H-indole
CID 90152657
2-morpholin-4-yl-1-(5-nitro-1H-indol-3-yl)ethanone;hydrochloride
CID 138396721
3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
CID 139241936
6,7-dimethyl-2-(5-nitro-1H-indol-3-yl)quinoxaline
CID 71299838
(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628459

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole (CID 57384806) is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole is O=[N+]([O-])c1ccc2[nH]cc(C3=CCC4(CC3)OCCO4)c2c1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole?
The InChIKey is WGPUBARQNYBGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-18(20)12-1-2-15-13(9-12)14(10-17-15)11-3-5-16(6-4-11)21-7-8-22-16/h1-3,9-10,17H,4-8H2.
What are the key properties of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole?
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole has a molecular weight of 300.31 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-nitro-1H-indole is sourced from PubChem (CID 57384806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).