5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide

C22H24N2O4S — CID 143876561

IUPAC5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide
SMILESCSc1ccc(Oc2cc(OCC3CCOCC3)c3[nH]c(C(N)=O)cc3c2)cc1
InChIInChI=1S/C22H24N2O4S/c1-29-18-4-2-16(3-5-18)28-17-10-15-11-19(22(23)25)24-21(15)20(12-17)27-13-14-6-8-26-9-7-14/h2-5,10-12,14,24H,6-9,13H2,1H3,(H2,23,25)
InChIKeyJQOCDXGLFJVADD-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.59
Rot. Bonds7

About 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide

5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide (PubChem CID 143876561) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide
PubChem CID143876561
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide
SMILESCSc1ccc(Oc2cc(OCC3CCOCC3)c3[nH]c(C(N)=O)cc3c2)cc1
InChIInChI=1S/C22H24N2O4S/c1-29-18-4-2-16(3-5-18)28-17-10-15-11-19(22(23)25)24-21(15)20(12-17)27-13-14-6-8-26-9-7-14/h2-5,10-12,14,24H,6-9,13H2,1H3,(H2,23,25)
InChIKeyJQOCDXGLFJVADD-UHFFFAOYSA-N
XLogP4.59
TPSA86.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide?
The IUPAC name of 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide (CID 143876561) is 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide is CSc1ccc(Oc2cc(OCC3CCOCC3)c3[nH]c(C(N)=O)cc3c2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide?
The InChIKey is JQOCDXGLFJVADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-29-18-4-2-16(3-5-18)28-17-10-15-11-19(22(23)25)24-21(15)20(12-17)27-13-14-6-8-26-9-7-14/h2-5,10-12,14,24H,6-9,13H2,1H3,(H2,23,25).
What are the key properties of 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide?
5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenoxy)-7-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 143876561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).