2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid

C21H16N2O3S — CID 172786890

IUPAC2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2cccs2)c2ccccc12
InChIInChI=1S/C21H16N2O3S/c24-20(22-18-9-3-1-8-16(18)21(25)26)17-13-23(12-14-6-5-11-27-14)19-10-4-2-7-15(17)19/h1-11,13H,12H2,(H,22,24)(H,25,26)
InChIKeyPAEXJUQXCKXJND-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.70
Rot. Bonds5

About 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid

2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid (PubChem CID 172786890) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
PubChem CID172786890
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cn(Cc2cccs2)c2ccccc12
InChIInChI=1S/C21H16N2O3S/c24-20(22-18-9-3-1-8-16(18)21(25)26)17-13-23(12-14-6-5-11-27-14)19-10-4-2-7-15(17)19/h1-11,13H,12H2,(H,22,24)(H,25,26)
InChIKeyPAEXJUQXCKXJND-UHFFFAOYSA-N
XLogP4.70
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid (CID 172786890) is 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1cn(Cc2cccs2)c2ccccc12.
What is the InChIKey of 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
The InChIKey is PAEXJUQXCKXJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-20(22-18-9-3-1-8-16(18)21(25)26)17-13-23(12-14-6-5-11-27-14)19-10-4-2-7-15(17)19/h1-11,13H,12H2,(H,22,24)(H,25,26).
What are the key properties of 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid?
2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid has a molecular weight of 376.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 172786890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).