ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

C26H33BrN2O7S — CID 5101096

IUPACethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OCC(O)CNC(CO)(CO)CO)cc12
InChIInChI=1S/C26H33BrN2O7S/c1-3-35-25(34)24-19-9-23(36-12-17(33)11-28-26(14-30,15-31)16-32)20(27)10-21(19)29(2)22(24)13-37-18-7-5-4-6-8-18/h4-10,17,28,30-33H,3,11-16H2,1-2H3
InChIKeyBGLRXOLRLKQLGH-UHFFFAOYSA-N
MW597.53 g/mol
LogP2.45
Rot. Bonds14

About ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (PubChem CID 5101096) has the molecular formula C26H33BrN2O7S and a molecular weight of 597.53 g/mol. Its IUPAC name is ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
PubChem CID5101096
Molecular FormulaC26H33BrN2O7S
Molecular Weight597.53 g/mol
Exact Mass596.12
IUPAC Nameethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OCC(O)CNC(CO)(CO)CO)cc12
InChIInChI=1S/C26H33BrN2O7S/c1-3-35-25(34)24-19-9-23(36-12-17(33)11-28-26(14-30,15-31)16-32)20(27)10-21(19)29(2)22(24)13-37-18-7-5-4-6-8-18/h4-10,17,28,30-33H,3,11-16H2,1-2H3
InChIKeyBGLRXOLRLKQLGH-UHFFFAOYSA-N
XLogP2.45
TPSA133.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.53
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate (CID 5101096) is ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OCC(O)CNC(CO)(CO)CO)cc12.
What is the InChIKey of ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
The InChIKey is BGLRXOLRLKQLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O7S/c1-3-35-25(34)24-19-9-23(36-12-17(33)11-28-26(14-30,15-31)16-32)20(27)10-21(19)29(2)22(24)13-37-18-7-5-4-6-8-18/h4-10,17,28,30-33H,3,11-16H2,1-2H3.
What are the key properties of ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate?
ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate has a molecular weight of 597.53 g/mol, XLogP of 2.45, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate is sourced from PubChem (CID 5101096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).