5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione

C14H17BrN2O2 — CID 79336174

IUPAC5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione
SMILESCC(C)CCN(C)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C14H17BrN2O2/c1-8(2)4-5-17(3)12-7-11-9(6-10(12)15)13(18)14(19)16-11/h6-8H,4-5H2,1-3H3,(H,16,18,19)
InChIKeyLOGBDMYLGPUYHM-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.07
Rot. Bonds4

About 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione

5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione (PubChem CID 79336174) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione
PubChem CID79336174
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione
SMILESCC(C)CCN(C)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C14H17BrN2O2/c1-8(2)4-5-17(3)12-7-11-9(6-10(12)15)13(18)14(19)16-11/h6-8H,4-5H2,1-3H3,(H,16,18,19)
InChIKeyLOGBDMYLGPUYHM-UHFFFAOYSA-N
XLogP3.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.07
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 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione (CID 79336174) is 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione is CC(C)CCN(C)c1cc2c(cc1Br)C(=O)C(=O)N2.
What is the InChIKey of 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione?
The InChIKey is LOGBDMYLGPUYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-8(2)4-5-17(3)12-7-11-9(6-10(12)15)13(18)14(19)16-11/h6-8H,4-5H2,1-3H3,(H,16,18,19).
What are the key properties of 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione?
5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione has a molecular weight of 325.21 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 79336174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).