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

C40H44ClN3O5S — CID 25223595

IUPACmethyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C40H44ClN3O5S/c1-48-40(45)33-17-15-30(16-18-33)9-8-14-35-36-29-34(41)19-20-37(36)44(39(31-10-4-2-5-11-31)32-12-6-3-7-13-32)38(35)21-22-42-50(46,47)28-25-43-23-26-49-27-24-43/h2-7,10-13,15-20,29,39,42H,8-9,14,21-28H2,1H3
InChIKeyLDTWEBJDRHPGIB-UHFFFAOYSA-N
MW714.33 g/mol
LogP6.69
Rot. Bonds15

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

methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate (PubChem CID 25223595) has the molecular formula C40H44ClN3O5S and a molecular weight of 714.33 g/mol. Its IUPAC name is methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
PubChem CID25223595
Molecular FormulaC40H44ClN3O5S
Molecular Weight714.33 g/mol
Exact Mass713.27
IUPAC Namemethyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C40H44ClN3O5S/c1-48-40(45)33-17-15-30(16-18-33)9-8-14-35-36-29-34(41)19-20-37(36)44(39(31-10-4-2-5-11-31)32-12-6-3-7-13-32)38(35)21-22-42-50(46,47)28-25-43-23-26-49-27-24-43/h2-7,10-13,15-20,29,39,42H,8-9,14,21-28H2,1H3
InChIKeyLDTWEBJDRHPGIB-UHFFFAOYSA-N
XLogP6.69
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.33
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
CID 25223101
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CID 11527031
3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
CID 175780933
4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid
CID 18373312
4-[2-(2-morpholin-4-ylethylsulfamoyl)ethyl]benzoic acid
CID 90187479
methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate
CID 68983922
methyl 4-[[N-(2-morpholin-4-ylethylsulfonyl)anilino]methyl]benzoate
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N-[2-[2-(2-aminoethyl)-1-benzhydryl-5-chloroindol-3-yl]ethyl]aniline
CID 141071964
methyl 4-[2-(1-benzhydryl-6-chloro-2-methylindol-3-yl)ethoxy]benzoate
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methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
3,4-dimethoxy-N-[2-(3-morpholin-4-ylpropylsulfamoyl)ethyl]benzamide
CID 7618847
methyl 4-[2-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate?
The IUPAC name of methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate (CID 25223595) is methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate is COC(=O)c1ccc(CCCc2c(CCNS(=O)(=O)CCN3CCOCC3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate?
The InChIKey is LDTWEBJDRHPGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClN3O5S/c1-48-40(45)33-17-15-30(16-18-33)9-8-14-35-36-29-34(41)19-20-37(36)44(39(31-10-4-2-5-11-31)32-12-6-3-7-13-32)38(35)21-22-42-50(46,47)28-25-43-23-26-49-27-24-43/h2-7,10-13,15-20,29,39,42H,8-9,14,21-28H2,1H3.
What are the key properties of methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate?
methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate has a molecular weight of 714.33 g/mol, XLogP of 6.69, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate is sourced from PubChem (CID 25223595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).