7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

C21H23NO4 — CID 9177923

IUPAC7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1ccc(OCCCN2C(=O)C3(OCCO3)c3cccc(C)c32)cc1
InChIInChI=1S/C21H23NO4/c1-15-7-9-17(10-8-15)24-12-4-11-22-19-16(2)5-3-6-18(19)21(20(22)23)25-13-14-26-21/h3,5-10H,4,11-14H2,1-2H3
InChIKeyJJISUEHIWOPPCX-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.32
Rot. Bonds5

About 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 9177923) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID9177923
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1ccc(OCCCN2C(=O)C3(OCCO3)c3cccc(C)c32)cc1
InChIInChI=1S/C21H23NO4/c1-15-7-9-17(10-8-15)24-12-4-11-22-19-16(2)5-3-6-18(19)21(20(22)23)25-13-14-26-21/h3,5-10H,4,11-14H2,1-2H3
InChIKeyJJISUEHIWOPPCX-UHFFFAOYSA-N
XLogP3.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.32
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 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 9177923) is 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is Cc1ccc(OCCCN2C(=O)C3(OCCO3)c3cccc(C)c32)cc1.
What is the InChIKey of 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is JJISUEHIWOPPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15-7-9-17(10-8-15)24-12-4-11-22-19-16(2)5-3-6-18(19)21(20(22)23)25-13-14-26-21/h3,5-10H,4,11-14H2,1-2H3.
What are the key properties of 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 353.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).