7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione

C19H19NO3 — CID 2141781

IUPAC7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione
SMILESCc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C19H19NO3/c1-13-7-3-4-10-16(13)23-12-6-11-20-17-14(2)8-5-9-15(17)18(21)19(20)22/h3-5,7-10H,6,11-12H2,1-2H3
InChIKeyQGKNHBBFAZMVDS-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.30
Rot. Bonds5

About 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione

7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione (PubChem CID 2141781) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione.

Molecular Properties

Compound Name7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione
PubChem CID2141781
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione
SMILESCc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C19H19NO3/c1-13-7-3-4-10-16(13)23-12-6-11-20-17-14(2)8-5-9-15(17)18(21)19(20)22/h3-5,7-10H,6,11-12H2,1-2H3
InChIKeyQGKNHBBFAZMVDS-UHFFFAOYSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione?
The IUPAC name of 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione (CID 2141781) is 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione.
What is the SMILES notation for 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione?
The canonical SMILES for 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione is Cc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21.
What is the InChIKey of 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione?
The InChIKey is QGKNHBBFAZMVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-7-3-4-10-16(13)23-12-6-11-20-17-14(2)8-5-9-15(17)18(21)19(20)22/h3-5,7-10H,6,11-12H2,1-2H3.
What are the key properties of 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione?
7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione has a molecular weight of 309.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione is sourced from PubChem (CID 2141781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).