ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

C28H33N3O4S — CID 71159015

IUPACethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(C#N)c(O)c(CN3CCC(CCO)CC3)c12
InChIInChI=1S/C28H33N3O4S/c1-3-35-28(34)26-24(18-36-21-7-5-4-6-8-21)30(2)23-15-20(16-29)27(33)22(25(23)26)17-31-12-9-19(10-13-31)11-14-32/h4-8,15,19,32-33H,3,9-14,17-18H2,1-2H3
InChIKeyVTJVQBQNIJNGBL-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.82
Rot. Bonds9

About ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (PubChem CID 71159015) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
PubChem CID71159015
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Nameethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(C#N)c(O)c(CN3CCC(CCO)CC3)c12
InChIInChI=1S/C28H33N3O4S/c1-3-35-28(34)26-24(18-36-21-7-5-4-6-8-21)30(2)23-15-20(16-29)27(33)22(25(23)26)17-31-12-9-19(10-13-31)11-14-32/h4-8,15,19,32-33H,3,9-14,17-18H2,1-2H3
InChIKeyVTJVQBQNIJNGBL-UHFFFAOYSA-N
XLogP4.82
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (CID 71159015) is ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(C#N)c(O)c(CN3CCC(CCO)CC3)c12.
What is the InChIKey of ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The InChIKey is VTJVQBQNIJNGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-3-35-28(34)26-24(18-36-21-7-5-4-6-8-21)30(2)23-15-20(16-29)27(33)22(25(23)26)17-31-12-9-19(10-13-31)11-14-32/h4-8,15,19,32-33H,3,9-14,17-18H2,1-2H3.
What are the key properties of ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate has a molecular weight of 507.66 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-5-hydroxy-4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is sourced from PubChem (CID 71159015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).