2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid

C19H14F3N3O2 — CID 171034140

IUPAC2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
SMILESN#Cc1ccc2c(CCNc3ccc(C(F)(F)F)cc3C(=O)O)c[nH]c2c1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-4-16(15(8-13)18(26)27)24-6-5-12-10-25-17-7-11(9-23)1-3-14(12)17/h1-4,7-8,10,24-25H,5-6H2,(H,26,27)
InChIKeyILMIYDPNAZCUKV-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.41
Rot. Bonds5

About 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid

2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid (PubChem CID 171034140) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
PubChem CID171034140
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
SMILESN#Cc1ccc2c(CCNc3ccc(C(F)(F)F)cc3C(=O)O)c[nH]c2c1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-4-16(15(8-13)18(26)27)24-6-5-12-10-25-17-7-11(9-23)1-3-14(12)17/h1-4,7-8,10,24-25H,5-6H2,(H,26,27)
InChIKeyILMIYDPNAZCUKV-UHFFFAOYSA-N
XLogP4.41
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid (CID 171034140) is 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid is N#Cc1ccc2c(CCNc3ccc(C(F)(F)F)cc3C(=O)O)c[nH]c2c1.
What is the InChIKey of 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is ILMIYDPNAZCUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-4-16(15(8-13)18(26)27)24-6-5-12-10-25-17-7-11(9-23)1-3-14(12)17/h1-4,7-8,10,24-25H,5-6H2,(H,26,27).
What are the key properties of 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 373.33 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171034140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).