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

C25H21ClN2O5S — CID 20911257

IUPACmethyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C25H21ClN2O5S/c1-33-25(30)18-9-3-6-12-21(18)27-24(29)15-28-14-23(19-10-4-7-13-22(19)28)34(31,32)16-17-8-2-5-11-20(17)26/h2-14H,15-16H2,1H3,(H,27,29)
InChIKeyMUUUBTJWYXMBAM-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.69
Rot. Bonds7

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

methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate (PubChem CID 20911257) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
PubChem CID20911257
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Namemethyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C25H21ClN2O5S/c1-33-25(30)18-9-3-6-12-21(18)27-24(29)15-28-14-23(19-10-4-7-13-22(19)28)34(31,32)16-17-8-2-5-11-20(17)26/h2-14H,15-16H2,1H3,(H,27,29)
InChIKeyMUUUBTJWYXMBAM-UHFFFAOYSA-N
XLogP4.69
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Related Compounds

2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]-N-phenylacetamide
CID 20911238
2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 20911242
2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(4-ethylphenyl)acetamide
CID 20911248
2-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzamide
CID 30559286
N-(2-chlorophenyl)-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292664
2-[[2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzamide
CID 30561207
methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
CID 30559177
N-(4-chloro-2-fluorophenyl)-2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292105
methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate
CID 46858720
N-(2,3-dichlorophenyl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560764
methyl 1-[2-oxo-2-[2-(pyrrolidine-1-carbonyl)anilino]ethyl]indole-3-carboxylate
CID 46419706
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911124

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate (CID 20911257) is methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21.
What is the InChIKey of methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
The InChIKey is MUUUBTJWYXMBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-33-25(30)18-9-3-6-12-21(18)27-24(29)15-28-14-23(19-10-4-7-13-22(19)28)34(31,32)16-17-8-2-5-11-20(17)26/h2-14H,15-16H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate has a molecular weight of 496.97 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[(2-chlorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 20911257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).