5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

C22H21ClFNO3 — CID 46870833

IUPAC5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Cc3ccc(F)c(Cl)c3)cc2C12OCCCO2
InChIInChI=1S/C22H21ClFNO3/c23-18-12-16(4-6-19(18)24)10-15-5-7-20-17(11-15)22(27-8-1-9-28-22)21(26)25(20)13-14-2-3-14/h4-7,11-12,14H,1-3,8-10,13H2
InChIKeyHDFPSXZXHPDQEY-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.42
Rot. Bonds4

About 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46870833) has the molecular formula C22H21ClFNO3 and a molecular weight of 401.87 g/mol. Its IUPAC name is 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46870833
Molecular FormulaC22H21ClFNO3
Molecular Weight401.87 g/mol
Exact Mass401.12
IUPAC Name5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Cc3ccc(F)c(Cl)c3)cc2C12OCCCO2
InChIInChI=1S/C22H21ClFNO3/c23-18-12-16(4-6-19(18)24)10-15-5-7-20-17(11-15)22(27-8-1-9-28-22)21(26)25(20)13-14-2-3-14/h4-7,11-12,14H,1-3,8-10,13H2
InChIKeyHDFPSXZXHPDQEY-UHFFFAOYSA-N
XLogP4.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46870833) is 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(Cc3ccc(F)c(Cl)c3)cc2C12OCCCO2.
What is the InChIKey of 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is HDFPSXZXHPDQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO3/c23-18-12-16(4-6-19(18)24)10-15-5-7-20-17(11-15)22(27-8-1-9-28-22)21(26)25(20)13-14-2-3-14/h4-7,11-12,14H,1-3,8-10,13H2.
What are the key properties of 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 401.87 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(3-chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46870833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).