6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione

C13H15FN2O2 — CID 80747078

IUPAC6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione
SMILESCCC(C)N(C)c1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C13H15FN2O2/c1-4-7(2)16(3)11-6-10-8(5-9(11)14)12(17)13(18)15-10/h5-7H,4H2,1-3H3,(H,15,17,18)
InChIKeyKRRMJBZRRHWBMA-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.20
Rot. Bonds3

About 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione

6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione (PubChem CID 80747078) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione
PubChem CID80747078
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione
SMILESCCC(C)N(C)c1cc2c(cc1F)C(=O)C(=O)N2
InChIInChI=1S/C13H15FN2O2/c1-4-7(2)16(3)11-6-10-8(5-9(11)14)12(17)13(18)15-10/h5-7H,4H2,1-3H3,(H,15,17,18)
InChIKeyKRRMJBZRRHWBMA-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione?
The IUPAC name of 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione (CID 80747078) is 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione.
What is the SMILES notation for 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione?
The canonical SMILES for 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione is CCC(C)N(C)c1cc2c(cc1F)C(=O)C(=O)N2.
What is the InChIKey of 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione?
The InChIKey is KRRMJBZRRHWBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-4-7(2)16(3)11-6-10-8(5-9(11)14)12(17)13(18)15-10/h5-7H,4H2,1-3H3,(H,15,17,18).
What are the key properties of 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione?
6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione has a molecular weight of 250.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione is sourced from PubChem (CID 80747078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).