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

C19H17Br2NO3 — CID 18802657

IUPAC7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCOc1ccc(Br)cc1
InChIInChI=1S/C19H17Br2NO3/c1-12-10-15-17(16(21)11-12)22(19(24)18(15)23)8-2-3-9-25-14-6-4-13(20)5-7-14/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyPMDQANMIBPMXSZ-UHFFFAOYSA-N
MW467.16 g/mol
LogP4.91
Rot. Bonds6

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

7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione (PubChem CID 18802657) has the molecular formula C19H17Br2NO3 and a molecular weight of 467.16 g/mol. Its IUPAC name is 7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione
PubChem CID18802657
Molecular FormulaC19H17Br2NO3
Molecular Weight467.16 g/mol
Exact Mass464.96
IUPAC Name7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione
SMILESCc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCOc1ccc(Br)cc1
InChIInChI=1S/C19H17Br2NO3/c1-12-10-15-17(16(21)11-12)22(19(24)18(15)23)8-2-3-9-25-14-6-4-13(20)5-7-14/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyPMDQANMIBPMXSZ-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.16
LogP ≤ 54.91
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-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione?
The IUPAC name of 7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione (CID 18802657) is 7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione?
The canonical SMILES for 7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione is Cc1cc(Br)c2c(c1)C(=O)C(=O)N2CCCCOc1ccc(Br)cc1.
What is the InChIKey of 7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione?
The InChIKey is PMDQANMIBPMXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2NO3/c1-12-10-15-17(16(21)11-12)22(19(24)18(15)23)8-2-3-9-25-14-6-4-13(20)5-7-14/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione?
7-bromo-1-[4-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione has a molecular weight of 467.16 g/mol, XLogP of 4.91, 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-(4-bromophenoxy)butyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 18802657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).