5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid

C22H17FN2O3S — CID 70230204

IUPAC5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc4[nH]c(C(=O)O)cc4c3)cs2)ccc1F
InChIInChI=1S/C22H17FN2O3S/c1-12-6-13(2-4-17(12)23)10-24-21(26)20-9-16(11-29-20)14-3-5-18-15(7-14)8-19(25-18)22(27)28/h2-9,11,25H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyWMAHKUBPEWKGHN-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.97
Rot. Bonds5

About 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid

5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid (PubChem CID 70230204) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid
PubChem CID70230204
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc4[nH]c(C(=O)O)cc4c3)cs2)ccc1F
InChIInChI=1S/C22H17FN2O3S/c1-12-6-13(2-4-17(12)23)10-24-21(26)20-9-16(11-29-20)14-3-5-18-15(7-14)8-19(25-18)22(27)28/h2-9,11,25H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyWMAHKUBPEWKGHN-UHFFFAOYSA-N
XLogP4.97
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid (CID 70230204) is 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid is Cc1cc(CNC(=O)c2cc(-c3ccc4[nH]c(C(=O)O)cc4c3)cs2)ccc1F.
What is the InChIKey of 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid?
The InChIKey is WMAHKUBPEWKGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-12-6-13(2-4-17(12)23)10-24-21(26)20-9-16(11-29-20)14-3-5-18-15(7-14)8-19(25-18)22(27)28/h2-9,11,25H,10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid?
5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]thiophen-3-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 70230204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).