methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate

C36H35ClN2O4S — CID 25223101

IUPACmethyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
SMILESC=CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)OC)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35ClN2O4S/c1-3-44(41,42)38-24-23-34-31(16-10-11-26-17-19-29(20-18-26)36(40)43-2)32-25-30(37)21-22-33(32)39(34)35(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h3-9,12-15,17-22,25,35,38H,1,10-11,16,23-24H2,2H3
InChIKeyVKJXFAJNLTWUFT-UHFFFAOYSA-N
MW627.21 g/mol
LogP7.50
Rot. Bonds13

About methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate

methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate (PubChem CID 25223101) has the molecular formula C36H35ClN2O4S and a molecular weight of 627.21 g/mol. Its IUPAC name is methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
PubChem CID25223101
Molecular FormulaC36H35ClN2O4S
Molecular Weight627.21 g/mol
Exact Mass626.20
IUPAC Namemethyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
SMILESC=CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)OC)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35ClN2O4S/c1-3-44(41,42)38-24-23-34-31(16-10-11-26-17-19-29(20-18-26)36(40)43-2)32-25-30(37)21-22-33(32)39(34)35(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h3-9,12-15,17-22,25,35,38H,1,10-11,16,23-24H2,2H3
InChIKeyVKJXFAJNLTWUFT-UHFFFAOYSA-N
XLogP7.50
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.21
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
CID 25223595
methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate
CID 11527031
4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10153539
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197158
4-[2-[1-benzhydryl-2-[2-[(2-tert-butylphenyl)sulfonylamino]ethyl]-5-chloroindol-3-yl]ethoxy]benzoic acid
CID 68685540
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10240424
4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197239
4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid
CID 18373312
methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate
CID 68983922
1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide
CID 143666820
4-[2-[1-benzhydryl-5-chloro-2-[2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 44564173
methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
CID 11497132

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate?
The IUPAC name of methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate (CID 25223101) is methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate is C=CS(=O)(=O)NCCc1c(CCCc2ccc(C(=O)OC)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate?
The InChIKey is VKJXFAJNLTWUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN2O4S/c1-3-44(41,42)38-24-23-34-31(16-10-11-26-17-19-29(20-18-26)36(40)43-2)32-25-30(37)21-22-33(32)39(34)35(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h3-9,12-15,17-22,25,35,38H,1,10-11,16,23-24H2,2H3.
What are the key properties of methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate?
methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate has a molecular weight of 627.21 g/mol, XLogP of 7.50, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate is sourced from PubChem (CID 25223101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).