1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione

C17H13Cl2NO3 — CID 18803273

IUPAC1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione
SMILESCc1cccc2c1N(CCOc1cc(Cl)ccc1Cl)C(=O)C2=O
InChIInChI=1S/C17H13Cl2NO3/c1-10-3-2-4-12-15(10)20(17(22)16(12)21)7-8-23-14-9-11(18)5-6-13(14)19/h2-6,9H,7-8H2,1H3
InChIKeyYGBPQHRVCXLALP-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.91
Rot. Bonds4

About 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione

1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione (PubChem CID 18803273) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione
PubChem CID18803273
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione
SMILESCc1cccc2c1N(CCOc1cc(Cl)ccc1Cl)C(=O)C2=O
InChIInChI=1S/C17H13Cl2NO3/c1-10-3-2-4-12-15(10)20(17(22)16(12)21)7-8-23-14-9-11(18)5-6-13(14)19/h2-6,9H,7-8H2,1H3
InChIKeyYGBPQHRVCXLALP-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 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione?
The IUPAC name of 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione (CID 18803273) is 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione?
The canonical SMILES for 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione is Cc1cccc2c1N(CCOc1cc(Cl)ccc1Cl)C(=O)C2=O.
What is the InChIKey of 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione?
The InChIKey is YGBPQHRVCXLALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-10-3-2-4-12-15(10)20(17(22)16(12)21)7-8-23-14-9-11(18)5-6-13(14)19/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione?
1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-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 1-[2-(2,5-dichlorophenoxy)ethyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 18803273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).