1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid

C20H17NO2S — CID 70288897

IUPAC1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid
SMILESO=C(O)C1(c2cccs2)Cc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C20H17NO2S/c22-19(23)20(18-11-6-12-24-18)13-16-9-4-5-10-17(16)21(20)14-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,22,23)
InChIKeyTWPKWGSDEFUSAU-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.29
Rot. Bonds4

About 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid

1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid (PubChem CID 70288897) has the molecular formula C20H17NO2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid
PubChem CID70288897
Molecular FormulaC20H17NO2S
Molecular Weight335.43 g/mol
Exact Mass335.10
IUPAC Name1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid
SMILESO=C(O)C1(c2cccs2)Cc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C20H17NO2S/c22-19(23)20(18-11-6-12-24-18)13-16-9-4-5-10-17(16)21(20)14-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,22,23)
InChIKeyTWPKWGSDEFUSAU-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid (CID 70288897) is 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid is O=C(O)C1(c2cccs2)Cc2ccccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid?
The InChIKey is TWPKWGSDEFUSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2S/c22-19(23)20(18-11-6-12-24-18)13-16-9-4-5-10-17(16)21(20)14-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,22,23).
What are the key properties of 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid?
1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-thiophen-2-yl-3H-indole-2-carboxylic acid is sourced from PubChem (CID 70288897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).