[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol

C24H18F6N2O3 — CID 118967132

IUPAC[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol
SMILESCOc1ccc(-c2c(CO)n(Cc3cccc(C(F)(F)F)c3)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C24H18F6N2O3/c1-34-21-8-5-15(11-31-21)22-18-10-17(35-24(28,29)30)6-7-19(18)32(20(22)13-33)12-14-3-2-4-16(9-14)23(25,26)27/h2-11,33H,12-13H2,1H3
InChIKeyBTFOBRODITXLMX-UHFFFAOYSA-N
MW496.41 g/mol
LogP6.17
Rot. Bonds6

About [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol

[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol (PubChem CID 118967132) has the molecular formula C24H18F6N2O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol.

Molecular Properties

Compound Name[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol
PubChem CID118967132
Molecular FormulaC24H18F6N2O3
Molecular Weight496.41 g/mol
Exact Mass496.12
IUPAC Name[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol
SMILESCOc1ccc(-c2c(CO)n(Cc3cccc(C(F)(F)F)c3)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C24H18F6N2O3/c1-34-21-8-5-15(11-31-21)22-18-10-17(35-24(28,29)30)6-7-19(18)32(20(22)13-33)12-14-3-2-4-16(9-14)23(25,26)27/h2-11,33H,12-13H2,1H3
InChIKeyBTFOBRODITXLMX-UHFFFAOYSA-N
XLogP6.17
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol?
The IUPAC name of [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol (CID 118967132) is [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol.
What is the SMILES notation for [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol?
The canonical SMILES for [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol is COc1ccc(-c2c(CO)n(Cc3cccc(C(F)(F)F)c3)c3ccc(OC(F)(F)F)cc23)cn1.
What is the InChIKey of [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol?
The InChIKey is BTFOBRODITXLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O3/c1-34-21-8-5-15(11-31-21)22-18-10-17(35-24(28,29)30)6-7-19(18)32(20(22)13-33)12-14-3-2-4-16(9-14)23(25,26)27/h2-11,33H,12-13H2,1H3.
What are the key properties of [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol?
[3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol has a molecular weight of 496.41 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-methoxy-3-pyridinyl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol is sourced from PubChem (CID 118967132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).