7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione

C19H17BrClNO3 — CID 18802639

IUPAC7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H17BrClNO3/c1-11-8-14-17(15(20)9-11)22(19(24)18(14)23)6-3-7-25-13-4-5-16(21)12(2)10-13/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyJSYDFGSQZJLXBV-UHFFFAOYSA-N
MW422.71 g/mol
LogP4.72
Rot. Bonds5

About 7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione

7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione (PubChem CID 18802639) has the molecular formula C19H17BrClNO3 and a molecular weight of 422.71 g/mol. Its IUPAC name is 7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione
PubChem CID18802639
Molecular FormulaC19H17BrClNO3
Molecular Weight422.71 g/mol
Exact Mass421.01
IUPAC Name7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H17BrClNO3/c1-11-8-14-17(15(20)9-11)22(19(24)18(14)23)6-3-7-25-13-4-5-16(21)12(2)10-13/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyJSYDFGSQZJLXBV-UHFFFAOYSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 54.72
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-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione?
The IUPAC name of 7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione (CID 18802639) is 7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione?
The canonical SMILES for 7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione is Cc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of 7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione?
The InChIKey is JSYDFGSQZJLXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO3/c1-11-8-14-17(15(20)9-11)22(19(24)18(14)23)6-3-7-25-13-4-5-16(21)12(2)10-13/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione?
7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione has a molecular weight of 422.71 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[3-(4-chloro-3-methylphenoxy)propyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 18802639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).