7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione

C18H16ClNO3 — CID 18803529

IUPAC7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione
SMILESCc1cccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)c1C
InChIInChI=1S/C18H16ClNO3/c1-11-5-3-8-15(12(11)2)23-10-9-20-16-13(17(21)18(20)22)6-4-7-14(16)19/h3-8H,9-10H2,1-2H3
InChIKeyQNLIRCPRKHOQFR-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.57
Rot. Bonds4

About 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione

7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione (PubChem CID 18803529) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione
PubChem CID18803529
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione
SMILESCc1cccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)c1C
InChIInChI=1S/C18H16ClNO3/c1-11-5-3-8-15(12(11)2)23-10-9-20-16-13(17(21)18(20)22)6-4-7-14(16)19/h3-8H,9-10H2,1-2H3
InChIKeyQNLIRCPRKHOQFR-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.57
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 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione?
The IUPAC name of 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione (CID 18803529) is 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione.
What is the SMILES notation for 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione?
The canonical SMILES for 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione is Cc1cccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)c1C.
What is the InChIKey of 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione?
The InChIKey is QNLIRCPRKHOQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-11-5-3-8-15(12(11)2)23-10-9-20-16-13(17(21)18(20)22)6-4-7-14(16)19/h3-8H,9-10H2,1-2H3.
What are the key properties of 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione?
7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione has a molecular weight of 329.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione is sourced from PubChem (CID 18803529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).