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

C18H16ClNO4 — CID 1253453

IUPAC(2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(OC[C@@H](COc3ccc(Cl)cc3)O2)c2ccccc21
InChIInChI=1S/C18H16ClNO4/c1-20-16-5-3-2-4-15(16)18(17(20)21)23-11-14(24-18)10-22-13-8-6-12(19)7-9-13/h2-9,14H,10-11H2,1H3/t14-,18-/m1/s1
InChIKeyJPIUUDDEQIMAHV-RDTXWAMCSA-N
MW345.78 g/mol
LogP2.96
Rot. Bonds3

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

(2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 1253453) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is (2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID1253453
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name(2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(OC[C@@H](COc3ccc(Cl)cc3)O2)c2ccccc21
InChIInChI=1S/C18H16ClNO4/c1-20-16-5-3-2-4-15(16)18(17(20)21)23-11-14(24-18)10-22-13-8-6-12(19)7-9-13/h2-9,14H,10-11H2,1H3/t14-,18-/m1/s1
InChIKeyJPIUUDDEQIMAHV-RDTXWAMCSA-N
XLogP2.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of (2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 1253453) is (2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for (2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for (2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one is CN1C(=O)[C@@]2(OC[C@@H](COc3ccc(Cl)cc3)O2)c2ccccc21.
What is the InChIKey of (2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is JPIUUDDEQIMAHV-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-20-16-5-3-2-4-15(16)18(17(20)21)23-11-14(24-18)10-22-13-8-6-12(19)7-9-13/h2-9,14H,10-11H2,1H3/t14-,18-/m1/s1.
What are the key properties of (2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
(2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 345.78 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(4-chlorophenoxy)methyl]-1'-methylspiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 1253453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).