1-(3-methylbutyl)-6-nitroindole

C13H16N2O2 — CID 116621059

IUPAC1-(3-methylbutyl)-6-nitroindole
SMILESCC(C)CCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16N2O2/c1-10(2)5-7-14-8-6-11-3-4-12(15(16)17)9-13(11)14/h3-4,6,8-10H,5,7H2,1-2H3
InChIKeyYHEYZAWWTDOYBR-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.60
Rot. Bonds4

About 1-(3-methylbutyl)-6-nitroindole

1-(3-methylbutyl)-6-nitroindole (PubChem CID 116621059) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-methylbutyl)-6-nitroindole.

Molecular Properties

Compound Name1-(3-methylbutyl)-6-nitroindole
PubChem CID116621059
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3-methylbutyl)-6-nitroindole
SMILESCC(C)CCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16N2O2/c1-10(2)5-7-14-8-6-11-3-4-12(15(16)17)9-13(11)14/h3-4,6,8-10H,5,7H2,1-2H3
InChIKeyYHEYZAWWTDOYBR-UHFFFAOYSA-N
XLogP3.60
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.60
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'}

Analyze 1-(3-methylbutyl)-6-nitroindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
1-(2-butoxyethyl)-6-nitroindole
CID 116621040
1-but-2-ynyl-6-nitroindole
CID 116620986
6-bromo-1-(3-methylbutyl)indole
CID 116621828
2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
CID 116621000
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
tert-butyl-dimethyl-[2-(6-nitroindol-1-yl)ethoxy]silane
CID 69073629
2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
CID 106714558
(E)-but-2-enedioic acid;N,N-dimethyl-2-(6-nitroindol-1-yl)ethanamine
CID 166791736
1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
CID 116620956
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-6-nitroindole?
The IUPAC name of 1-(3-methylbutyl)-6-nitroindole (CID 116621059) is 1-(3-methylbutyl)-6-nitroindole.
What is the SMILES notation for 1-(3-methylbutyl)-6-nitroindole?
The canonical SMILES for 1-(3-methylbutyl)-6-nitroindole is CC(C)CCn1ccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(3-methylbutyl)-6-nitroindole?
The InChIKey is YHEYZAWWTDOYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(2)5-7-14-8-6-11-3-4-12(15(16)17)9-13(11)14/h3-4,6,8-10H,5,7H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-6-nitroindole?
1-(3-methylbutyl)-6-nitroindole has a molecular weight of 232.28 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-6-nitroindole is sourced from PubChem (CID 116621059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).