ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate

C17H12ClF3N2O2 — CID 69493435

IUPACethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cccc(-c3ccc(C(F)(F)F)cn3)c2c1Cl
InChIInChI=1S/C17H12ClF3N2O2/c1-2-25-16(24)15-14(18)13-10(4-3-5-12(13)23-15)11-7-6-9(8-22-11)17(19,20)21/h3-8,23H,2H2,1H3
InChIKeyUOWXFWCZODHSMC-UHFFFAOYSA-N
MW368.74 g/mol
LogP5.08
Rot. Bonds3

About ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate

ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate (PubChem CID 69493435) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
PubChem CID69493435
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Nameethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cccc(-c3ccc(C(F)(F)F)cn3)c2c1Cl
InChIInChI=1S/C17H12ClF3N2O2/c1-2-25-16(24)15-14(18)13-10(4-3-5-12(13)23-15)11-7-6-9(8-22-11)17(19,20)21/h3-8,23H,2H2,1H3
InChIKeyUOWXFWCZODHSMC-UHFFFAOYSA-N
XLogP5.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate (CID 69493435) is ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cccc(-c3ccc(C(F)(F)F)cn3)c2c1Cl.
What is the InChIKey of ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
The InChIKey is UOWXFWCZODHSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c1-2-25-16(24)15-14(18)13-10(4-3-5-12(13)23-15)11-7-6-9(8-22-11)17(19,20)21/h3-8,23H,2H2,1H3.
What are the key properties of ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate has a molecular weight of 368.74 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 69493435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).