ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate

C25H26BrF3N2O5S — CID 23159617

IUPACethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)n(C)c2cc(Br)c(O)c(CN3CCCC3)c12
InChIInChI=1S/C25H26BrF3N2O5S/c1-3-36-24(33)22-20(14-37(34,35)16-8-6-15(7-9-16)25(27,28)29)30(2)19-12-18(26)23(32)17(21(19)22)13-31-10-4-5-11-31/h6-9,12,32H,3-5,10-11,13-14H2,1-2H3
InChIKeyJSKZSORFJGOFDU-UHFFFAOYSA-N
MW603.46 g/mol
LogP5.41
Rot. Bonds7

About ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate (PubChem CID 23159617) has the molecular formula C25H26BrF3N2O5S and a molecular weight of 603.46 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
PubChem CID23159617
Molecular FormulaC25H26BrF3N2O5S
Molecular Weight603.46 g/mol
Exact Mass602.07
IUPAC Nameethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)n(C)c2cc(Br)c(O)c(CN3CCCC3)c12
InChIInChI=1S/C25H26BrF3N2O5S/c1-3-36-24(33)22-20(14-37(34,35)16-8-6-15(7-9-16)25(27,28)29)30(2)19-12-18(26)23(32)17(21(19)22)13-31-10-4-5-11-31/h6-9,12,32H,3-5,10-11,13-14H2,1-2H3
InChIKeyJSKZSORFJGOFDU-UHFFFAOYSA-N
XLogP5.41
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.46
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate (CID 23159617) is ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate is CCOC(=O)c1c(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)n(C)c2cc(Br)c(O)c(CN3CCCC3)c12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate?
The InChIKey is JSKZSORFJGOFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF3N2O5S/c1-3-36-24(33)22-20(14-37(34,35)16-8-6-15(7-9-16)25(27,28)29)30(2)19-12-18(26)23(32)17(21(19)22)13-31-10-4-5-11-31/h6-9,12,32H,3-5,10-11,13-14H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate has a molecular weight of 603.46 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate is sourced from PubChem (CID 23159617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).