ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

C25H30N2O5S — CID 59820786

IUPACethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(C)cc2)n(C)c2ccc(O)c(CN3CCCC3)c12
InChIInChI=1S/C25H30N2O5S/c1-4-32-25(29)24-21(16-33(30,31)18-9-7-17(2)8-10-18)26(3)20-11-12-22(28)19(23(20)24)15-27-13-5-6-14-27/h7-12,28H,4-6,13-16H2,1-3H3
InChIKeyHWXDNJRNOXNWLC-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.94
Rot. Bonds7

About ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 59820786) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
PubChem CID59820786
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Nameethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(C)cc2)n(C)c2ccc(O)c(CN3CCCC3)c12
InChIInChI=1S/C25H30N2O5S/c1-4-32-25(29)24-21(16-33(30,31)18-9-7-17(2)8-10-18)26(3)20-11-12-22(28)19(23(20)24)15-27-13-5-6-14-27/h7-12,28H,4-6,13-16H2,1-3H3
InChIKeyHWXDNJRNOXNWLC-UHFFFAOYSA-N
XLogP3.94
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
CID 23159617
ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520786
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520780
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 7327705
ethyl 5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 71694791
ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate
CID 59820708
ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326960
ethyl 6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 143754515
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 122644523
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-4-yl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 146071474
ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 67243219
ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate
CID 87872722

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (CID 59820786) is ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CS(=O)(=O)c2ccc(C)cc2)n(C)c2ccc(O)c(CN3CCCC3)c12.
What is the InChIKey of ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is HWXDNJRNOXNWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-4-32-25(29)24-21(16-33(30,31)18-9-7-17(2)8-10-18)26(3)20-11-12-22(28)19(23(20)24)15-27-13-5-6-14-27/h7-12,28H,4-6,13-16H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1-methyl-2-[(4-methylphenyl)sulfonylmethyl]-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 59820786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).