1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one

C21H23NO5 — CID 9177863

IUPAC1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCOc1ccc(OCCCN2C(=O)C3(OCCO3)c3cc(C)ccc32)cc1
InChIInChI=1S/C21H23NO5/c1-15-4-9-19-18(14-15)21(26-12-13-27-21)20(23)22(19)10-3-11-25-17-7-5-16(24-2)6-8-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyOYPFBXUFOUDYMI-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.02
Rot. Bonds6

About 1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 9177863) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID9177863
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCOc1ccc(OCCCN2C(=O)C3(OCCO3)c3cc(C)ccc32)cc1
InChIInChI=1S/C21H23NO5/c1-15-4-9-19-18(14-15)21(26-12-13-27-21)20(23)22(19)10-3-11-25-17-7-5-16(24-2)6-8-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyOYPFBXUFOUDYMI-UHFFFAOYSA-N
XLogP3.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 9177863) is 1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one is COc1ccc(OCCCN2C(=O)C3(OCCO3)c3cc(C)ccc32)cc1.
What is the InChIKey of 1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is OYPFBXUFOUDYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15-4-9-19-18(14-15)21(26-12-13-27-21)20(23)22(19)10-3-11-25-17-7-5-16(24-2)6-8-17/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 369.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4-methoxyphenoxy)propyl]-5'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 9177863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).