4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid

C19H16F3N3O5S — CID 18185369

IUPAC4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid
SMILESCc1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16F3N3O5S/c1-11-8-13-9-15(24-31(29,30)19(20,21)22)6-7-16(13)25(11)10-17(26)23-14-4-2-12(3-5-14)18(27)28/h2-9,24H,10H2,1H3,(H,23,26)(H,27,28)
InChIKeyUSPHOEVNPWLSKU-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.55
Rot. Bonds6

About 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid

4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid (PubChem CID 18185369) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid
PubChem CID18185369
Molecular FormulaC19H16F3N3O5S
Molecular Weight455.41 g/mol
Exact Mass455.08
IUPAC Name4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid
SMILESCc1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16F3N3O5S/c1-11-8-13-9-15(24-31(29,30)19(20,21)22)6-7-16(13)25(11)10-17(26)23-14-4-2-12(3-5-14)18(27)28/h2-9,24H,10H2,1H3,(H,23,26)(H,27,28)
InChIKeyUSPHOEVNPWLSKU-UHFFFAOYSA-N
XLogP3.55
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid (CID 18185369) is 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid is Cc1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2n1CC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid?
The InChIKey is USPHOEVNPWLSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c1-11-8-13-9-15(24-31(29,30)19(20,21)22)6-7-16(13)25(11)10-17(26)23-14-4-2-12(3-5-14)18(27)28/h2-9,24H,10H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid?
4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid has a molecular weight of 455.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-methyl-5-(trifluoromethylsulfonylamino)indol-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 18185369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).