ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate

C24H27FN2O3S — CID 59820757

IUPACethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2)n(C2CC2)c2ccc(O)c(CN(C)C)c12
InChIInChI=1S/C24H27FN2O3S/c1-4-30-24(29)23-20(14-31-17-9-5-15(25)6-10-17)27(16-7-8-16)19-11-12-21(28)18(22(19)23)13-26(2)3/h5-6,9-12,16,28H,4,7-8,13-14H2,1-3H3
InChIKeyJEHAZPKEEQJXOO-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.35
Rot. Bonds8

About ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate

ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate (PubChem CID 59820757) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
PubChem CID59820757
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Nameethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(F)cc2)n(C2CC2)c2ccc(O)c(CN(C)C)c12
InChIInChI=1S/C24H27FN2O3S/c1-4-30-24(29)23-20(14-31-17-9-5-15(25)6-10-17)27(16-7-8-16)19-11-12-21(28)18(22(19)23)13-26(2)3/h5-6,9-12,16,28H,4,7-8,13-14H2,1-3H3
InChIKeyJEHAZPKEEQJXOO-UHFFFAOYSA-N
XLogP5.35
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-3-carboxylate;hydrochloride
CID 67244169
ethyl 6-bromo-1-cyclopropyl-4-[(dimethylamino)methyl]-5-hydroxy-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate;hydrochloride
CID 67241324
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 141464453
ethyl 4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate chloride
CID 53352244
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 5-bromo-4-[(dimethylamino)methyl]-2-[(4-ethylphenyl)sulfanylmethyl]-1-hydroxy-6-methylindole-3-carboxylate
CID 23903199
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)sulfanylmethyl]indole-3-carboxylate
CID 59820705
ethyl 2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643727
ethyl 6-chloro-1-cyclohexyl-4-[(dimethylamino)methyl]-2-ethyl-5-hydroxyindole-3-carboxylate
CID 66895355
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 59820740
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-methylindole-3-carboxylate;hydrochloride
CID 90485730

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate (CID 59820757) is ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(F)cc2)n(C2CC2)c2ccc(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate?
The InChIKey is JEHAZPKEEQJXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c1-4-30-24(29)23-20(14-31-17-9-5-15(25)6-10-17)27(16-7-8-16)19-11-12-21(28)18(22(19)23)13-26(2)3/h5-6,9-12,16,28H,4,7-8,13-14H2,1-3H3.
What are the key properties of ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate?
ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate is sourced from PubChem (CID 59820757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).