4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one

C17H14ClNO4 — CID 2919360

IUPAC4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2C12OCC(COc1ccc(Cl)cc1)O2
InChIInChI=1S/C17H14ClNO4/c18-11-5-7-12(8-6-11)21-9-13-10-22-17(23-13)14-3-1-2-4-15(14)19-16(17)20/h1-8,13H,9-10H2,(H,19,20)
InChIKeyZNRLOLUWIKRVBI-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.94
Rot. Bonds3

About 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one

4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one (PubChem CID 2919360) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
PubChem CID2919360
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccccc2C12OCC(COc1ccc(Cl)cc1)O2
InChIInChI=1S/C17H14ClNO4/c18-11-5-7-12(8-6-11)21-9-13-10-22-17(23-13)14-3-1-2-4-15(14)19-16(17)20/h1-8,13H,9-10H2,(H,19,20)
InChIKeyZNRLOLUWIKRVBI-UHFFFAOYSA-N
XLogP2.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one (CID 2919360) is 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one is O=C1Nc2ccccc2C12OCC(COc1ccc(Cl)cc1)O2.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one?
The InChIKey is ZNRLOLUWIKRVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-11-5-7-12(8-6-11)21-9-13-10-22-17(23-13)14-3-1-2-4-15(14)19-16(17)20/h1-8,13H,9-10H2,(H,19,20).
What are the key properties of 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one?
4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one has a molecular weight of 331.76 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 2919360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).