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

C23H19FN2O3S — CID 70230031

IUPAC5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2scc(-c3ccc4[nH]c(C(=O)O)cc4c3)c2C)ccc1F
InChIInChI=1S/C23H19FN2O3S/c1-12-7-14(3-5-18(12)24)10-25-22(27)21-13(2)17(11-30-21)15-4-6-19-16(8-15)9-20(26-19)23(28)29/h3-9,11,26H,10H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyCELYAUJGGMIRSD-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.28
Rot. Bonds5

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

5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid (PubChem CID 70230031) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid
PubChem CID70230031
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2scc(-c3ccc4[nH]c(C(=O)O)cc4c3)c2C)ccc1F
InChIInChI=1S/C23H19FN2O3S/c1-12-7-14(3-5-18(12)24)10-25-22(27)21-13(2)17(11-30-21)15-4-6-19-16(8-15)9-20(26-19)23(28)29/h3-9,11,26H,10H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyCELYAUJGGMIRSD-UHFFFAOYSA-N
XLogP5.28
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.28
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]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid (CID 70230031) is 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid is Cc1cc(CNC(=O)c2scc(-c3ccc4[nH]c(C(=O)O)cc4c3)c2C)ccc1F.
What is the InChIKey of 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid?
The InChIKey is CELYAUJGGMIRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-12-7-14(3-5-18(12)24)10-25-22(27)21-13(2)17(11-30-21)15-4-6-19-16(8-15)9-20(26-19)23(28)29/h3-9,11,26H,10H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid?
5-[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 5.28, 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]-4-methylthiophen-3-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 70230031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).