3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal

C20H20F3NO3 — CID 89073087

IUPAC3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal
SMILESCOc1ccc2c(c1)C(CCC=O)CN2Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H20F3NO3/c1-26-16-8-9-18-17(11-16)14(6-4-10-25)12-24(18)13-15-5-2-3-7-19(15)27-20(21,22)23/h2-3,5,7-11,14H,4,6,12-13H2,1H3
InChIKeyICUDSAHRLHTDNM-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.68
Rot. Bonds7

About 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal

3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal (PubChem CID 89073087) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal.

Molecular Properties

Compound Name3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal
PubChem CID89073087
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal
SMILESCOc1ccc2c(c1)C(CCC=O)CN2Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H20F3NO3/c1-26-16-8-9-18-17(11-16)14(6-4-10-25)12-24(18)13-15-5-2-3-7-19(15)27-20(21,22)23/h2-3,5,7-11,14H,4,6,12-13H2,1H3
InChIKeyICUDSAHRLHTDNM-UHFFFAOYSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal?
The IUPAC name of 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal (CID 89073087) is 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal.
What is the SMILES notation for 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal?
The canonical SMILES for 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal is COc1ccc2c(c1)C(CCC=O)CN2Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal?
The InChIKey is ICUDSAHRLHTDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-26-16-8-9-18-17(11-16)14(6-4-10-25)12-24(18)13-15-5-2-3-7-19(15)27-20(21,22)23/h2-3,5,7-11,14H,4,6,12-13H2,1H3.
What are the key properties of 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal?
3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal has a molecular weight of 379.38 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydroindol-3-yl]propanal is sourced from PubChem (CID 89073087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).