7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione

C21H22BrNO3 — CID 18802651

IUPAC7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCOc1cccc(C)c1C
InChIInChI=1S/C21H22BrNO3/c1-13-11-16-19(17(22)12-13)23(21(25)20(16)24)9-4-5-10-26-18-8-6-7-14(2)15(18)3/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyUGWIYMNRFDLDQO-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.76
Rot. Bonds6

About 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione

7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione (PubChem CID 18802651) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione
PubChem CID18802651
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCOc1cccc(C)c1C
InChIInChI=1S/C21H22BrNO3/c1-13-11-16-19(17(22)12-13)23(21(25)20(16)24)9-4-5-10-26-18-8-6-7-14(2)15(18)3/h6-8,11-12H,4-5,9-10H2,1-3H3
InChIKeyUGWIYMNRFDLDQO-UHFFFAOYSA-N
XLogP4.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione?
The IUPAC name of 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione (CID 18802651) is 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione?
The canonical SMILES for 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione is Cc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCOc1cccc(C)c1C.
What is the InChIKey of 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione?
The InChIKey is UGWIYMNRFDLDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-13-11-16-19(17(22)12-13)23(21(25)20(16)24)9-4-5-10-26-18-8-6-7-14(2)15(18)3/h6-8,11-12H,4-5,9-10H2,1-3H3.
What are the key properties of 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione?
7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione has a molecular weight of 416.32 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[4-(2,3-dimethylphenoxy)butyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 18802651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).