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

C17H14ClNO3 — CID 18803522

IUPAC7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
SMILESCc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1
InChIInChI=1S/C17H14ClNO3/c1-11-5-7-12(8-6-11)22-10-9-19-15-13(16(20)17(19)21)3-2-4-14(15)18/h2-8H,9-10H2,1H3
InChIKeySDDDFQQWUUCROW-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.26
Rot. Bonds4

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

7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione (PubChem CID 18803522) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
PubChem CID18803522
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
SMILESCc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1
InChIInChI=1S/C17H14ClNO3/c1-11-5-7-12(8-6-11)22-10-9-19-15-13(16(20)17(19)21)3-2-4-14(15)18/h2-8H,9-10H2,1H3
InChIKeySDDDFQQWUUCROW-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.26
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-(4-methylphenoxy)ethyl]indole-2,3-dione?
The IUPAC name of 7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione (CID 18803522) is 7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione.
What is the SMILES notation for 7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
The canonical SMILES for 7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione is Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1.
What is the InChIKey of 7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
The InChIKey is SDDDFQQWUUCROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11-5-7-12(8-6-11)22-10-9-19-15-13(16(20)17(19)21)3-2-4-14(15)18/h2-8H,9-10H2,1H3.
What are the key properties of 7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
7-chloro-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione has a molecular weight of 315.76 g/mol, XLogP of 3.26, 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-(4-methylphenoxy)ethyl]indole-2,3-dione is sourced from PubChem (CID 18803522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).