(2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one

C23H21ClF3NO4 — CID 91424894

IUPAC(2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(C(O)c3ccc(Cl)cc3C(F)(F)F)cc2[C@]12OCCC(CC1CC1)O2
InChIInChI=1S/C23H21ClF3NO4/c24-14-4-5-16(17(11-14)23(25,26)27)20(29)13-3-6-19-18(10-13)22(21(30)28-19)31-8-7-15(32-22)9-12-1-2-12/h3-6,10-12,15,20,29H,1-2,7-9H2,(H,28,30)/t15?,20?,22-/m1/s1
InChIKeyOQZKGACGTBEWGC-GULZSTPXSA-N
MW467.87 g/mol
LogP5.15
Rot. Bonds4

About (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one

(2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one (PubChem CID 91424894) has the molecular formula C23H21ClF3NO4 and a molecular weight of 467.87 g/mol. Its IUPAC name is (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one
PubChem CID91424894
Molecular FormulaC23H21ClF3NO4
Molecular Weight467.87 g/mol
Exact Mass467.11
IUPAC Name(2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(C(O)c3ccc(Cl)cc3C(F)(F)F)cc2[C@]12OCCC(CC1CC1)O2
InChIInChI=1S/C23H21ClF3NO4/c24-14-4-5-16(17(11-14)23(25,26)27)20(29)13-3-6-19-18(10-13)22(21(30)28-19)31-8-7-15(32-22)9-12-1-2-12/h3-6,10-12,15,20,29H,1-2,7-9H2,(H,28,30)/t15?,20?,22-/m1/s1
InChIKeyOQZKGACGTBEWGC-GULZSTPXSA-N
XLogP5.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.87
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The IUPAC name of (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one (CID 91424894) is (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The canonical SMILES for (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one is O=C1Nc2ccc(C(O)c3ccc(Cl)cc3C(F)(F)F)cc2[C@]12OCCC(CC1CC1)O2.
What is the InChIKey of (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The InChIKey is OQZKGACGTBEWGC-GULZSTPXSA-N. The full InChI is InChI=1S/C23H21ClF3NO4/c24-14-4-5-16(17(11-14)23(25,26)27)20(29)13-3-6-19-18(10-13)22(21(30)28-19)31-8-7-15(32-22)9-12-1-2-12/h3-6,10-12,15,20,29H,1-2,7-9H2,(H,28,30)/t15?,20?,22-/m1/s1.
What are the key properties of (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
(2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one has a molecular weight of 467.87 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 91424894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).