5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione

C17H13Cl2NO3 — CID 18803792

IUPAC5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
SMILESCc1ccc(OCCN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C17H13Cl2NO3/c1-10-2-4-12(5-3-10)23-7-6-20-15-13(16(21)17(20)22)8-11(18)9-14(15)19/h2-5,8-9H,6-7H2,1H3
InChIKeyQKRIBBWLXDGGDQ-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.91
Rot. Bonds4

About 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione

5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione (PubChem CID 18803792) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
PubChem CID18803792
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
SMILESCc1ccc(OCCN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C17H13Cl2NO3/c1-10-2-4-12(5-3-10)23-7-6-20-15-13(16(21)17(20)22)8-11(18)9-14(15)19/h2-5,8-9H,6-7H2,1H3
InChIKeyQKRIBBWLXDGGDQ-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.91
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 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
The IUPAC name of 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione (CID 18803792) is 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione.
What is the SMILES notation for 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
The canonical SMILES for 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione is Cc1ccc(OCCN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1.
What is the InChIKey of 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
The InChIKey is QKRIBBWLXDGGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-10-2-4-12(5-3-10)23-7-6-20-15-13(16(21)17(20)22)8-11(18)9-14(15)19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione has a molecular weight of 350.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione is sourced from PubChem (CID 18803792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).