2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol

C25H21F3N2O — CID 74411758

IUPAC2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol
SMILESCc1c(Cc2cccnc2)c2cc(O)ccc2n1CC=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O/c1-17-22(14-19-4-2-12-29-16-19)23-15-21(31)10-11-24(23)30(17)13-3-5-18-6-8-20(9-7-18)25(26,27)28/h2-12,15-16,31H,13-14H2,1H3
InChIKeyCBRLGZMSCRDRPR-UHFFFAOYSA-N
MW422.45 g/mol
LogP6.37
Rot. Bonds5

About 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol

2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol (PubChem CID 74411758) has the molecular formula C25H21F3N2O and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol.

Molecular Properties

Compound Name2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol
PubChem CID74411758
Molecular FormulaC25H21F3N2O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol
SMILESCc1c(Cc2cccnc2)c2cc(O)ccc2n1CC=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O/c1-17-22(14-19-4-2-12-29-16-19)23-15-21(31)10-11-24(23)30(17)13-3-5-18-6-8-20(9-7-18)25(26,27)28/h2-12,15-16,31H,13-14H2,1H3
InChIKeyCBRLGZMSCRDRPR-UHFFFAOYSA-N
XLogP6.37
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol?
The IUPAC name of 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol (CID 74411758) is 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol.
What is the SMILES notation for 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol?
The canonical SMILES for 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol is Cc1c(Cc2cccnc2)c2cc(O)ccc2n1CC=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol?
The InChIKey is CBRLGZMSCRDRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O/c1-17-22(14-19-4-2-12-29-16-19)23-15-21(31)10-11-24(23)30(17)13-3-5-18-6-8-20(9-7-18)25(26,27)28/h2-12,15-16,31H,13-14H2,1H3.
What are the key properties of 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol?
2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol has a molecular weight of 422.45 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyridin-3-ylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]indol-5-ol is sourced from PubChem (CID 74411758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).