5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid

C22H20N2O2S — CID 53210399

IUPAC5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESCc1ccc(NCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1C
InChIInChI=1S/C22H20N2O2S/c1-14-7-8-17(11-15(14)2)23-12-16-13-24(19-6-4-3-5-18(16)19)21-10-9-20(27-21)22(25)26/h3-11,13,23H,12H2,1-2H3,(H,25,26)
InChIKeyDDTRSQVBDTUDJB-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.62
Rot. Bonds5

About 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid

5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 53210399) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
PubChem CID53210399
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESCc1ccc(NCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1C
InChIInChI=1S/C22H20N2O2S/c1-14-7-8-17(11-15(14)2)23-12-16-13-24(19-6-4-3-5-18(16)19)21-10-9-20(27-21)22(25)26/h3-11,13,23H,12H2,1-2H3,(H,25,26)
InChIKeyDDTRSQVBDTUDJB-UHFFFAOYSA-N
XLogP5.62
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid (CID 53210399) is 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid is Cc1ccc(NCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1C.
What is the InChIKey of 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is DDTRSQVBDTUDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-14-7-8-17(11-15(14)2)23-12-16-13-24(19-6-4-3-5-18(16)19)21-10-9-20(27-21)22(25)26/h3-11,13,23H,12H2,1-2H3,(H,25,26).
What are the key properties of 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid?
5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,4-dimethylanilino)methyl]indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 53210399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).