ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate

C22H17F3N2O2 — CID 58306837

IUPACethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4ccccc4n3)c12
InChIInChI=1S/C22H17F3N2O2/c1-2-29-21(28)18-12-16(22(23,24)25)11-15-9-10-27(20(15)18)13-17-8-7-14-5-3-4-6-19(14)26-17/h3-12H,2,13H2,1H3
InChIKeyDGWCYVLTLNNBSG-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.43
Rot. Bonds4

About ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate

ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate (PubChem CID 58306837) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate
PubChem CID58306837
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Nameethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4ccccc4n3)c12
InChIInChI=1S/C22H17F3N2O2/c1-2-29-21(28)18-12-16(22(23,24)25)11-15-9-10-27(20(15)18)13-17-8-7-14-5-3-4-6-19(14)26-17/h3-12H,2,13H2,1H3
InChIKeyDGWCYVLTLNNBSG-UHFFFAOYSA-N
XLogP5.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate?
The IUPAC name of ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate (CID 58306837) is ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate.
What is the SMILES notation for ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate?
The canonical SMILES for ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4ccccc4n3)c12.
What is the InChIKey of ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate?
The InChIKey is DGWCYVLTLNNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-2-29-21(28)18-12-16(22(23,24)25)11-15-9-10-27(20(15)18)13-17-8-7-14-5-3-4-6-19(14)26-17/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate?
ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate has a molecular weight of 398.38 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carboxylate is sourced from PubChem (CID 58306837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).