methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate

C26H24N2O5S — CID 30559177

IUPACmethyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3C)c3ccccc32)cc1
InChIInChI=1S/C26H24N2O5S/c1-18-7-3-4-8-20(18)17-34(31,32)24-15-28(23-10-6-5-9-22(23)24)16-25(29)27-21-13-11-19(12-14-21)26(30)33-2/h3-15H,16-17H2,1-2H3,(H,27,29)
InChIKeyYNFIULYYBHVKPC-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.35
Rot. Bonds7

About methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate (PubChem CID 30559177) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
PubChem CID30559177
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Namemethyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3C)c3ccccc32)cc1
InChIInChI=1S/C26H24N2O5S/c1-18-7-3-4-8-20(18)17-34(31,32)24-15-28(23-10-6-5-9-22(23)24)16-25(29)27-21-13-11-19(12-14-21)26(30)33-2/h3-15H,16-17H2,1-2H3,(H,27,29)
InChIKeyYNFIULYYBHVKPC-UHFFFAOYSA-N
XLogP4.35
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559201
2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]-N-phenylacetamide
CID 30292624
2-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzamide
CID 30559286
2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(4-ethylphenyl)acetamide
CID 20911248
2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]-N-phenylacetamide
CID 20911238
N-[(4-fluorophenyl)methyl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559089
methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
CID 20911257
N-(4-acetylphenyl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292492
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(4-ethylphenyl)acetamide
CID 30292020
butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
CID 30560754
N-(2-methylcyclohexyl)-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958367
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 20911176

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate (CID 30559177) is methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
The InChIKey is YNFIULYYBHVKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-18-7-3-4-8-20(18)17-34(31,32)24-15-28(23-10-6-5-9-22(23)24)16-25(29)27-21-13-11-19(12-14-21)26(30)33-2/h3-15H,16-17H2,1-2H3,(H,27,29).
What are the key properties of methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate has a molecular weight of 476.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 30559177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).