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

C20H20ClNO4 — CID 9178126

IUPAC5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1ccc(OCCCN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H20ClNO4/c1-14-3-6-16(7-4-14)24-10-2-9-22-18-8-5-15(21)13-17(18)20(19(22)23)25-11-12-26-20/h3-8,13H,2,9-12H2,1H3
InChIKeyYIZLGVJPEDHLDQ-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.66
Rot. Bonds5

About 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one

5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 9178126) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID9178126
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1ccc(OCCCN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H20ClNO4/c1-14-3-6-16(7-4-14)24-10-2-9-22-18-8-5-15(21)13-17(18)20(19(22)23)25-11-12-26-20/h3-8,13H,2,9-12H2,1H3
InChIKeyYIZLGVJPEDHLDQ-UHFFFAOYSA-N
XLogP3.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.66
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 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 9178126) is 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is Cc1ccc(OCCCN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is YIZLGVJPEDHLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-14-3-6-16(7-4-14)24-10-2-9-22-18-8-5-15(21)13-17(18)20(19(22)23)25-11-12-26-20/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 373.84 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 9178126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).