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

C21H18N2O2S — CID 177381261

IUPAC5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESCC(Nc1ccccc1)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIInChI=1S/C21H18N2O2S/c1-14(22-15-7-3-2-4-8-15)17-13-23(18-10-6-5-9-16(17)18)20-12-11-19(26-20)21(24)25/h2-14,22H,1H3,(H,24,25)
InChIKeyNEANGZDQGTXPDE-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.56
Rot. Bonds5

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

5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 177381261) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid
PubChem CID177381261
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid
SMILESCC(Nc1ccccc1)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIInChI=1S/C21H18N2O2S/c1-14(22-15-7-3-2-4-8-15)17-13-23(18-10-6-5-9-16(17)18)20-12-11-19(26-20)21(24)25/h2-14,22H,1H3,(H,24,25)
InChIKeyNEANGZDQGTXPDE-UHFFFAOYSA-N
XLogP5.56
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid (CID 177381261) is 5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid is CC(Nc1ccccc1)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12.
What is the InChIKey of 5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is NEANGZDQGTXPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14(22-15-7-3-2-4-8-15)17-13-23(18-10-6-5-9-16(17)18)20-12-11-19(26-20)21(24)25/h2-14,22H,1H3,(H,24,25).
What are the key properties of 5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid?
5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-anilinoethyl)indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177381261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).