ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate

C26H31BrN2O4S — CID 23159595

IUPACethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSC(C)c2ccccc2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C26H31BrN2O4S/c1-4-33-26(31)24-22(16-34-17(2)18-8-6-5-7-9-18)28(3)21-14-20(27)25(30)19(23(21)24)15-29-10-12-32-13-11-29/h5-9,14,17,30H,4,10-13,15-16H2,1-3H3
InChIKeyVDCVTMGRXIHKPT-UHFFFAOYSA-N
MW547.52 g/mol
LogP5.65
Rot. Bonds8

About ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate

ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate (PubChem CID 23159595) has the molecular formula C26H31BrN2O4S and a molecular weight of 547.52 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate
PubChem CID23159595
Molecular FormulaC26H31BrN2O4S
Molecular Weight547.52 g/mol
Exact Mass546.12
IUPAC Nameethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSC(C)c2ccccc2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C26H31BrN2O4S/c1-4-33-26(31)24-22(16-34-17(2)18-8-6-5-7-9-18)28(3)21-14-20(27)25(30)19(23(21)24)15-29-10-12-32-13-11-29/h5-9,14,17,30H,4,10-13,15-16H2,1-3H3
InChIKeyVDCVTMGRXIHKPT-UHFFFAOYSA-N
XLogP5.65
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 55.65
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-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate (CID 23159595) is ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CSC(C)c2ccccc2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate?
The InChIKey is VDCVTMGRXIHKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O4S/c1-4-33-26(31)24-22(16-34-17(2)18-8-6-5-7-9-18)28(3)21-14-20(27)25(30)19(23(21)24)15-29-10-12-32-13-11-29/h5-9,14,17,30H,4,10-13,15-16H2,1-3H3.
What are the key properties of ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-1-methyl-4-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate has a molecular weight of 547.52 g/mol, XLogP of 5.65, 8 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-(morpholin-4-ylmethyl)-2-(1-phenylethylsulfanylmethyl)indole-3-carboxylate is sourced from PubChem (CID 23159595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).