3-(3-methylbut-2-enyl)-4-nitro-1H-indole

C13H14N2O2 — CID 5324477

IUPAC3-(3-methylbut-2-enyl)-4-nitro-1H-indole
SMILESCC(C)=CCc1c[nH]c2cccc([N+](=O)[O-])c12
InChIInChI=1S/C13H14N2O2/c1-9(2)6-7-10-8-14-11-4-3-5-12(13(10)11)15(16)17/h3-6,8,14H,7H2,1-2H3
InChIKeyVERDLLWISBNMJS-UHFFFAOYSA-N
MW230.27 g/mol
LogP3.58
Rot. Bonds3

About 3-(3-methylbut-2-enyl)-4-nitro-1H-indole

3-(3-methylbut-2-enyl)-4-nitro-1H-indole (PubChem CID 5324477) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-4-nitro-1H-indole.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-4-nitro-1H-indole
PubChem CID5324477
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(3-methylbut-2-enyl)-4-nitro-1H-indole
SMILESCC(C)=CCc1c[nH]c2cccc([N+](=O)[O-])c12
InChIInChI=1S/C13H14N2O2/c1-9(2)6-7-10-8-14-11-4-3-5-12(13(10)11)15(16)17/h3-6,8,14H,7H2,1-2H3
InChIKeyVERDLLWISBNMJS-UHFFFAOYSA-N
XLogP3.58
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 3-(3-methylbut-2-enyl)-4-nitro-1H-indole?
The IUPAC name of 3-(3-methylbut-2-enyl)-4-nitro-1H-indole (CID 5324477) is 3-(3-methylbut-2-enyl)-4-nitro-1H-indole.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-4-nitro-1H-indole?
The canonical SMILES for 3-(3-methylbut-2-enyl)-4-nitro-1H-indole is CC(C)=CCc1c[nH]c2cccc([N+](=O)[O-])c12.
What is the InChIKey of 3-(3-methylbut-2-enyl)-4-nitro-1H-indole?
The InChIKey is VERDLLWISBNMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(2)6-7-10-8-14-11-4-3-5-12(13(10)11)15(16)17/h3-6,8,14H,7H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enyl)-4-nitro-1H-indole?
3-(3-methylbut-2-enyl)-4-nitro-1H-indole has a molecular weight of 230.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-4-nitro-1H-indole is sourced from PubChem (CID 5324477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).