3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid

C18H13F3N2O3 — CID 15988075

IUPAC3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)10-4-3-5-11(8-10)22-15(24)9-13-12-6-1-2-7-14(12)23-16(13)17(25)26/h1-8,23H,9H2,(H,22,24)(H,25,26)
InChIKeyTWIZQBBZMHJXRE-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.07
Rot. Bonds4

About 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid

3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 15988075) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid
PubChem CID15988075
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)10-4-3-5-11(8-10)22-15(24)9-13-12-6-1-2-7-14(12)23-16(13)17(25)26/h1-8,23H,9H2,(H,22,24)(H,25,26)
InChIKeyTWIZQBBZMHJXRE-UHFFFAOYSA-N
XLogP4.07
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid (CID 15988075) is 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid is O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is TWIZQBBZMHJXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c19-18(20,21)10-4-3-5-11(8-10)22-15(24)9-13-12-6-1-2-7-14(12)23-16(13)17(25)26/h1-8,23H,9H2,(H,22,24)(H,25,26).
What are the key properties of 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid?
3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 362.31 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 15988075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).