5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one

C15H21N3O3 — CID 23092666

IUPAC5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one
SMILESCC(C)CCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H21N3O3/c1-9(2)5-6-17-12-8-13(18(20)21)11(16)7-10(12)15(3,4)14(17)19/h7-9H,5-6,16H2,1-4H3
InChIKeyLRCHBSLAXADZDM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.85
Rot. Bonds4

About 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one

5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one (PubChem CID 23092666) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one.

Molecular Properties

Compound Name5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one
PubChem CID23092666
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one
SMILESCC(C)CCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H21N3O3/c1-9(2)5-6-17-12-8-13(18(20)21)11(16)7-10(12)15(3,4)14(17)19/h7-9H,5-6,16H2,1-4H3
InChIKeyLRCHBSLAXADZDM-UHFFFAOYSA-N
XLogP2.85
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one?
The IUPAC name of 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one (CID 23092666) is 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one.
What is the SMILES notation for 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one?
The canonical SMILES for 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one is CC(C)CCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21.
What is the InChIKey of 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one?
The InChIKey is LRCHBSLAXADZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9(2)5-6-17-12-8-13(18(20)21)11(16)7-10(12)15(3,4)14(17)19/h7-9H,5-6,16H2,1-4H3.
What are the key properties of 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one?
5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one is sourced from PubChem (CID 23092666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).