5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid

C20H16N2O2S — CID 177381257

IUPAC5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)s1
InChIInChI=1S/C20H16N2O2S/c23-20(24)18-10-11-19(25-18)22-13-14(16-8-4-5-9-17(16)22)12-21-15-6-2-1-3-7-15/h1-11,13,21H,12H2,(H,23,24)
InChIKeyVZXGRCPQSSMCPC-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.00
Rot. Bonds5

About 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid

5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 177381257) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid
PubChem CID177381257
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)s1
InChIInChI=1S/C20H16N2O2S/c23-20(24)18-10-11-19(25-18)22-13-14(16-8-4-5-9-17(16)22)12-21-15-6-2-1-3-7-15/h1-11,13,21H,12H2,(H,23,24)
InChIKeyVZXGRCPQSSMCPC-UHFFFAOYSA-N
XLogP5.00
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid (CID 177381257) is 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)s1.
What is the InChIKey of 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is VZXGRCPQSSMCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c23-20(24)18-10-11-19(25-18)22-13-14(16-8-4-5-9-17(16)22)12-21-15-6-2-1-3-7-15/h1-11,13,21H,12H2,(H,23,24).
What are the key properties of 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid?
5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 348.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(anilinomethyl)indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177381257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).