1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

C20H21NO4 — CID 9177799

IUPAC1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1cccc(OCCCN2C(=O)C3(OCCO3)c3ccccc32)c1
InChIInChI=1S/C20H21NO4/c1-15-6-4-7-16(14-15)23-11-5-10-21-18-9-3-2-8-17(18)20(19(21)22)24-12-13-25-20/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyONAFQCHXQPVQBB-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.01
Rot. Bonds5

About 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 9177799) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID9177799
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1cccc(OCCCN2C(=O)C3(OCCO3)c3ccccc32)c1
InChIInChI=1S/C20H21NO4/c1-15-6-4-7-16(14-15)23-11-5-10-21-18-9-3-2-8-17(18)20(19(21)22)24-12-13-25-20/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyONAFQCHXQPVQBB-UHFFFAOYSA-N
XLogP3.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 9177799) is 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is Cc1cccc(OCCCN2C(=O)C3(OCCO3)c3ccccc32)c1.
What is the InChIKey of 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is ONAFQCHXQPVQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-15-6-4-7-16(14-15)23-11-5-10-21-18-9-3-2-8-17(18)20(19(21)22)24-12-13-25-20/h2-4,6-9,14H,5,10-13H2,1H3.
What are the key properties of 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 339.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(3-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).