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

C20H20ClNO4 — CID 9178183

IUPAC7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1ccc(OCCCN2C(=O)C3(OCCO3)c3cccc(Cl)c32)cc1
InChIInChI=1S/C20H20ClNO4/c1-14-6-8-15(9-7-14)24-11-3-10-22-18-16(4-2-5-17(18)21)20(19(22)23)25-12-13-26-20/h2,4-9H,3,10-13H2,1H3
InChIKeyBPIYILONRWRMKG-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.66
Rot. Bonds5

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

7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 9178183) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID9178183
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCc1ccc(OCCCN2C(=O)C3(OCCO3)c3cccc(Cl)c32)cc1
InChIInChI=1S/C20H20ClNO4/c1-14-6-8-15(9-7-14)24-11-3-10-22-18-16(4-2-5-17(18)21)20(19(22)23)25-12-13-26-20/h2,4-9H,3,10-13H2,1H3
InChIKeyBPIYILONRWRMKG-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 7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 9178183) is 7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is Cc1ccc(OCCCN2C(=O)C3(OCCO3)c3cccc(Cl)c32)cc1.
What is the InChIKey of 7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is BPIYILONRWRMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-14-6-8-15(9-7-14)24-11-3-10-22-18-16(4-2-5-17(18)21)20(19(22)23)25-12-13-26-20/h2,4-9H,3,10-13H2,1H3.
What are the key properties of 7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one?
7'-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 7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 9178183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).