ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate

C21H25N3O4S — CID 11281456

IUPACethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C2CCCCC2)c2ccc(OCc3n[nH]c(=S)o3)cc12
InChIInChI=1S/C21H25N3O4S/c1-3-26-20(25)19-13(2)24(14-7-5-4-6-8-14)17-10-9-15(11-16(17)19)27-12-18-22-23-21(29)28-18/h9-11,14H,3-8,12H2,1-2H3,(H,23,29)
InChIKeyNKOSHKSZBKPGNZ-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.26
Rot. Bonds6

About ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate

ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate (PubChem CID 11281456) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate
PubChem CID11281456
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nameethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C2CCCCC2)c2ccc(OCc3n[nH]c(=S)o3)cc12
InChIInChI=1S/C21H25N3O4S/c1-3-26-20(25)19-13(2)24(14-7-5-4-6-8-14)17-10-9-15(11-16(17)19)27-12-18-22-23-21(29)28-18/h9-11,14H,3-8,12H2,1-2H3,(H,23,29)
InChIKeyNKOSHKSZBKPGNZ-UHFFFAOYSA-N
XLogP5.26
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate (CID 11281456) is ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate is CCOC(=O)c1c(C)n(C2CCCCC2)c2ccc(OCc3n[nH]c(=S)o3)cc12.
What is the InChIKey of ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate?
The InChIKey is NKOSHKSZBKPGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-26-20(25)19-13(2)24(14-7-5-4-6-8-14)17-10-9-15(11-16(17)19)27-12-18-22-23-21(29)28-18/h9-11,14H,3-8,12H2,1-2H3,(H,23,29).
What are the key properties of ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate?
ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-2-methyl-5-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]indole-3-carboxylate is sourced from PubChem (CID 11281456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).