1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid

C22H20N2O2S — CID 45106358

IUPAC1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCc2cccs2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H20N2O2S/c25-22(26)21-19(14-23-13-17-9-6-12-27-17)18-10-4-5-11-20(18)24(21)15-16-7-2-1-3-8-16/h1-12,23H,13-15H2,(H,25,26)
InChIKeyGFUJPRGZEMFUQI-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.74
Rot. Bonds7

About 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid

1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid (PubChem CID 45106358) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid
PubChem CID45106358
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(CNCc2cccs2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H20N2O2S/c25-22(26)21-19(14-23-13-17-9-6-12-27-17)18-10-4-5-11-20(18)24(21)15-16-7-2-1-3-8-16/h1-12,23H,13-15H2,(H,25,26)
InChIKeyGFUJPRGZEMFUQI-UHFFFAOYSA-N
XLogP4.74
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4'-((2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074894
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(3-thienyl)indole-6-carboxylic acid
CID 10001609
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
1-[(2-Carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10215518
1-[(4-Carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10309012
1-[(3-Carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10309013
4-(4-tert-butylbenzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 1448028
3,3'-{[4-(methylthio)phenyl]methylene}bis(1H-indole-2-carboxylic acid)
CID 2965964
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(2-thienyl)indole-6-carboxylic acid
CID 11429783
6-Methoxy-1-[(2-methylphenyl)methyl]-3-({[2-(thiophen-2-YL)ethyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16018940
5-[[1-[(3-Cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71450260
5-[[2-[(3-Cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71462804

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid (CID 45106358) is 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid is O=C(O)c1c(CNCc2cccs2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is GFUJPRGZEMFUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c25-22(26)21-19(14-23-13-17-9-6-12-27-17)18-10-4-5-11-20(18)24(21)15-16-7-2-1-3-8-16/h1-12,23H,13-15H2,(H,25,26).
What are the key properties of 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid?
1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(thiophen-2-ylmethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 45106358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).