5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione

C16H10BrCl2NO3 — CID 18802877

IUPAC5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCOc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc21
InChIInChI=1S/C16H10BrCl2NO3/c17-9-1-2-14-13(5-9)15(21)16(22)20(14)3-4-23-12-7-10(18)6-11(19)8-12/h1-2,5-8H,3-4H2
InChIKeyMRECGAPBILCCEZ-UHFFFAOYSA-N
MW415.07 g/mol
LogP4.36
Rot. Bonds4

About 5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione

5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione (PubChem CID 18802877) has the molecular formula C16H10BrCl2NO3 and a molecular weight of 415.07 g/mol. Its IUPAC name is 5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione
PubChem CID18802877
Molecular FormulaC16H10BrCl2NO3
Molecular Weight415.07 g/mol
Exact Mass412.92
IUPAC Name5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCOc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc21
InChIInChI=1S/C16H10BrCl2NO3/c17-9-1-2-14-13(5-9)15(21)16(22)20(14)3-4-23-12-7-10(18)6-11(19)8-12/h1-2,5-8H,3-4H2
InChIKeyMRECGAPBILCCEZ-UHFFFAOYSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.07
LogP ≤ 54.36
H-Bond Donors ≤ 50
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-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione?
The IUPAC name of 5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione (CID 18802877) is 5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione?
The canonical SMILES for 5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione is O=C1C(=O)N(CCOc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione?
The InChIKey is MRECGAPBILCCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2NO3/c17-9-1-2-14-13(5-9)15(21)16(22)20(14)3-4-23-12-7-10(18)6-11(19)8-12/h1-2,5-8H,3-4H2.
What are the key properties of 5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione?
5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione has a molecular weight of 415.07 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(3,5-dichlorophenoxy)ethyl]indole-2,3-dione is sourced from PubChem (CID 18802877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).