JRGDUGRATYLLTM-UHFFFAOYSA-N

Name: JRGDUGRATYLLTM-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₁₆F₃NO₂ — CID 22663407

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate

SMILESCOC(=O)c1ccc2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2c1

InChIInChI=1S/C19H16F3NO2/c1-12-10-23(11-13-3-6-15(7-4-13)19(20,21)22)17-9-14(18(24)25-2)5-8-16(12)17/h3-10H,11H2,1-2H3

InChIKeyJRGDUGRATYLLTM-UHFFFAOYSA-N

MW347.34 g/mol

LogP4.80

Rot. Bonds3

About JRGDUGRATYLLTM-UHFFFAOYSA-N

JRGDUGRATYLLTM-UHFFFAOYSA-N (PubChem CID 22663407) has the molecular formula C₁₉H₁₆F₃NO₂ and a molecular weight of 347.34 g/mol. Its IUPAC name is methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate.

Molecular Properties

Compound Name	JRGDUGRATYLLTM-UHFFFAOYSA-N
PubChem CID	22663407
Molecular Formula	C₁₉H₁₆F₃NO₂
Molecular Weight	347.34 g/mol
Exact Mass	347.11
IUPAC Name	methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate
SMILES	COC(=O)c1ccc2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2c1
InChI	InChI=1S/C19H16F3NO2/c1-12-10-23(11-13-3-6-15(7-4-13)19(20,21)22)17-9-14(18(24)25-2)5-8-16(12)17/h3-10H,11H2,1-2H3
InChIKey	JRGDUGRATYLLTM-UHFFFAOYSA-N
XLogP	4.80
TPSA	31.23 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.34
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of JRGDUGRATYLLTM-UHFFFAOYSA-N?

The IUPAC name of JRGDUGRATYLLTM-UHFFFAOYSA-N (CID 22663407) is methyl 3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-6-carboxylate.

What is the SMILES notation for JRGDUGRATYLLTM-UHFFFAOYSA-N?

The canonical SMILES for JRGDUGRATYLLTM-UHFFFAOYSA-N is COC(=O)c1ccc2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2c1.

What is the InChIKey of JRGDUGRATYLLTM-UHFFFAOYSA-N?

The InChIKey is JRGDUGRATYLLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2/c1-12-10-23(11-13-3-6-15(7-4-13)19(20,21)22)17-9-14(18(24)25-2)5-8-16(12)17/h3-10H,11H2,1-2H3.

What are the key properties of JRGDUGRATYLLTM-UHFFFAOYSA-N?

JRGDUGRATYLLTM-UHFFFAOYSA-N has a molecular weight of 347.34 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for JRGDUGRATYLLTM-UHFFFAOYSA-N is sourced from PubChem (CID 22663407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 22663407 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.