2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole

C16H24N2O2 — CID 88850322

IUPAC2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole
SMILESCC(C)CCN1c2ccc([N+](=O)[O-])cc2C(C)C1(C)C
InChIInChI=1S/C16H24N2O2/c1-11(2)8-9-17-15-7-6-13(18(19)20)10-14(15)12(3)16(17,4)5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyQWZBFQUERLCYDU-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.34
Rot. Bonds4

About 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole

2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole (PubChem CID 88850322) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole.

Molecular Properties

Compound Name2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole
PubChem CID88850322
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole
SMILESCC(C)CCN1c2ccc([N+](=O)[O-])cc2C(C)C1(C)C
InChIInChI=1S/C16H24N2O2/c1-11(2)8-9-17-15-7-6-13(18(19)20)10-14(15)12(3)16(17,4)5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyQWZBFQUERLCYDU-UHFFFAOYSA-N
XLogP4.34
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole?
The IUPAC name of 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole (CID 88850322) is 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole.
What is the SMILES notation for 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole?
The canonical SMILES for 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole is CC(C)CCN1c2ccc([N+](=O)[O-])cc2C(C)C1(C)C.
What is the InChIKey of 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole?
The InChIKey is QWZBFQUERLCYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(2)8-9-17-15-7-6-13(18(19)20)10-14(15)12(3)16(17,4)5/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole?
2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole has a molecular weight of 276.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-1-(3-methylbutyl)-5-nitro-3H-indole is sourced from PubChem (CID 88850322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).