methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate

C17H13F3N2O2 — CID 15979364

IUPACmethyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C(F)(F)F)cc2n1Cc1ccncc1
InChIInChI=1S/C17H13F3N2O2/c1-24-16(23)15-8-12-2-3-13(17(18,19)20)9-14(12)22(15)10-11-4-6-21-7-5-11/h2-9H,10H2,1H3
InChIKeyGKSVSHPSFUTMBZ-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.89
Rot. Bonds3

About methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate

methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate (PubChem CID 15979364) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate
PubChem CID15979364
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Namemethyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C(F)(F)F)cc2n1Cc1ccncc1
InChIInChI=1S/C17H13F3N2O2/c1-24-16(23)15-8-12-2-3-13(17(18,19)20)9-14(12)22(15)10-11-4-6-21-7-5-11/h2-9H,10H2,1H3
InChIKeyGKSVSHPSFUTMBZ-UHFFFAOYSA-N
XLogP3.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate?
The IUPAC name of methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate (CID 15979364) is methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate.
What is the SMILES notation for methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate?
The canonical SMILES for methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate is COC(=O)c1cc2ccc(C(F)(F)F)cc2n1Cc1ccncc1.
What is the InChIKey of methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate?
The InChIKey is GKSVSHPSFUTMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c1-24-16(23)15-8-12-2-3-13(17(18,19)20)9-14(12)22(15)10-11-4-6-21-7-5-11/h2-9H,10H2,1H3.
What are the key properties of methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate?
methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate has a molecular weight of 334.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(pyridin-4-ylmethyl)-6-(trifluoromethyl)indole-2-carboxylate is sourced from PubChem (CID 15979364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).