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

C13H13ClFNO3 — CID 106893493

IUPAC1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione
SMILESCc1cc(F)cc2c1N(CCOCCCl)C(=O)C2=O
InChIInChI=1S/C13H13ClFNO3/c1-8-6-9(15)7-10-11(8)16(13(18)12(10)17)3-5-19-4-2-14/h6-7H,2-5H2,1H3
InChIKeyYTFQDWQTCYDVCV-UHFFFAOYSA-N
MW285.70 g/mol
LogP1.92
Rot. Bonds5

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

1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione (PubChem CID 106893493) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione
PubChem CID106893493
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione
SMILESCc1cc(F)cc2c1N(CCOCCCl)C(=O)C2=O
InChIInChI=1S/C13H13ClFNO3/c1-8-6-9(15)7-10-11(8)16(13(18)12(10)17)3-5-19-4-2-14/h6-7H,2-5H2,1H3
InChIKeyYTFQDWQTCYDVCV-UHFFFAOYSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromoethyl)-5-fluoro-7-methylindole-2,3-dione
CID 106893506
5-fluoro-1-(2-hydroxyethyl)-7-methylindole-2,3-dione
CID 106893656
5-fluoro-7-methyl-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 106893809
5,7-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]indole-2,3-dione
CID 61490449
5-fluoro-1-(3-methoxy-3-methylbutyl)-7-methylindole-2,3-dione
CID 106893795
5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
CID 106893794
7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione
CID 61483091
5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione
CID 106893797
1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione
CID 106893650
5-fluoro-7-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]indole-2,3-dione
CID 106893907
5-bromo-1-[2-(3-methoxypropoxy)ethyl]-7-methylindole-2,3-dione
CID 103180458
N-ethyl-3-(5-fluoro-7-methyl-2,3-dioxoindol-1-yl)propanamide
CID 106893739

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione?
The IUPAC name of 1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione (CID 106893493) is 1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione.
What is the SMILES notation for 1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione?
The canonical SMILES for 1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione is Cc1cc(F)cc2c1N(CCOCCCl)C(=O)C2=O.
What is the InChIKey of 1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione?
The InChIKey is YTFQDWQTCYDVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-8-6-9(15)7-10-11(8)16(13(18)12(10)17)3-5-19-4-2-14/h6-7H,2-5H2,1H3.
What are the key properties of 1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione?
1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione has a molecular weight of 285.70 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione is sourced from PubChem (CID 106893493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).