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

C19H19NO3 — CID 3157305

IUPAC5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione
SMILESCc1cccc(OCCCN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIInChI=1S/C19H19NO3/c1-13-5-3-6-15(11-13)23-10-4-9-20-17-8-7-14(2)12-16(17)18(21)19(20)22/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyLWPMGQXZUIRUGC-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.30
Rot. Bonds5

About 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione

5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione (PubChem CID 3157305) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione.

Molecular Properties

Compound Name5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione
PubChem CID3157305
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione
SMILESCc1cccc(OCCCN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIInChI=1S/C19H19NO3/c1-13-5-3-6-15(11-13)23-10-4-9-20-17-8-7-14(2)12-16(17)18(21)19(20)22/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyLWPMGQXZUIRUGC-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 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione?
The IUPAC name of 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione (CID 3157305) is 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione.
What is the SMILES notation for 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione?
The canonical SMILES for 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione is Cc1cccc(OCCCN2C(=O)C(=O)c3cc(C)ccc32)c1.
What is the InChIKey of 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione?
The InChIKey is LWPMGQXZUIRUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-5-3-6-15(11-13)23-10-4-9-20-17-8-7-14(2)12-16(17)18(21)19(20)22/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione?
5-methyl-1-[3-(3-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 5-methyl-1-[3-(3-methylphenoxy)propyl]indole-2,3-dione is sourced from PubChem (CID 3157305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).