1-(4-methylpentyl)-4-nitroindole

C14H18N2O2 — CID 116623453

IUPAC1-(4-methylpentyl)-4-nitroindole
SMILESCC(C)CCCn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C14H18N2O2/c1-11(2)5-4-9-15-10-8-12-13(15)6-3-7-14(12)16(17)18/h3,6-8,10-11H,4-5,9H2,1-2H3
InChIKeyXSNKOKUYUFINCS-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.99
Rot. Bonds5

About 1-(4-methylpentyl)-4-nitroindole

1-(4-methylpentyl)-4-nitroindole (PubChem CID 116623453) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(4-methylpentyl)-4-nitroindole.

Molecular Properties

Compound Name1-(4-methylpentyl)-4-nitroindole
PubChem CID116623453
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(4-methylpentyl)-4-nitroindole
SMILESCC(C)CCCn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C14H18N2O2/c1-11(2)5-4-9-15-10-8-12-13(15)6-3-7-14(12)16(17)18/h3,6-8,10-11H,4-5,9H2,1-2H3
InChIKeyXSNKOKUYUFINCS-UHFFFAOYSA-N
XLogP3.99
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.99
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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Related Compounds

N-[3-(4-nitroindol-1-yl)propyl]acetamide
CID 75446448
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
1-(4-methylpentyl)indol-4-amine
CID 83157136
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
CID 114531926
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
4-nitro-1-(2-phenylsulfanylethyl)indole
CID 116623422
4-nitro-1-(2-phenoxyethyl)indole
CID 115635424
ethane;1-methyl-4-nitroindole
CID 143310904
2-amino-3-(4-nitroindol-1-yl)propanoic acid
CID 65442436
4-nitro-1-[2-(oxolan-2-yl)ethyl]indole
CID 116623449
4-fluoro-1-[2-(2-nitrophenyl)ethyl]indole
CID 82783089
4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
CID 115635429

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentyl)-4-nitroindole?
The IUPAC name of 1-(4-methylpentyl)-4-nitroindole (CID 116623453) is 1-(4-methylpentyl)-4-nitroindole.
What is the SMILES notation for 1-(4-methylpentyl)-4-nitroindole?
The canonical SMILES for 1-(4-methylpentyl)-4-nitroindole is CC(C)CCCn1ccc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 1-(4-methylpentyl)-4-nitroindole?
The InChIKey is XSNKOKUYUFINCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11(2)5-4-9-15-10-8-12-13(15)6-3-7-14(12)16(17)18/h3,6-8,10-11H,4-5,9H2,1-2H3.
What are the key properties of 1-(4-methylpentyl)-4-nitroindole?
1-(4-methylpentyl)-4-nitroindole has a molecular weight of 246.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentyl)-4-nitroindole is sourced from PubChem (CID 116623453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).