1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one

C21H21NO3S — CID 67532221

IUPAC1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Sc3ccccc3)cc2C12OCCCO2
InChIInChI=1S/C21H21NO3S/c23-20-21(24-11-4-12-25-21)18-13-17(26-16-5-2-1-3-6-16)9-10-19(18)22(20)14-15-7-8-15/h1-3,5-6,9-10,13,15H,4,7-8,11-12,14H2
InChIKeyOERWYZFQOICETA-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.18
Rot. Bonds4

About 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one

1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 67532221) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID67532221
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Sc3ccccc3)cc2C12OCCCO2
InChIInChI=1S/C21H21NO3S/c23-20-21(24-11-4-12-25-21)18-13-17(26-16-5-2-1-3-6-16)9-10-19(18)22(20)14-15-7-8-15/h1-3,5-6,9-10,13,15H,4,7-8,11-12,14H2
InChIKeyOERWYZFQOICETA-UHFFFAOYSA-N
XLogP4.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 67532221) is 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(Sc3ccccc3)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is OERWYZFQOICETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-20-21(24-11-4-12-25-21)18-13-17(26-16-5-2-1-3-6-16)9-10-19(18)22(20)14-15-7-8-15/h1-3,5-6,9-10,13,15H,4,7-8,11-12,14H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 367.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 67532221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).