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

C24H21F3N2O3 — CID 118953471

IUPAC[1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol
SMILESCOc1cccc(Cn2c(CO)c(-c3ccc(OC)nc3)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C24H21F3N2O3/c1-31-18-5-3-4-15(10-18)13-29-20-8-7-17(24(25,26)27)11-19(20)23(21(29)14-30)16-6-9-22(32-2)28-12-16/h3-12,30H,13-14H2,1-2H3
InChIKeyMWVSHXUYVFHEEQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.28
Rot. Bonds6

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

[1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol (PubChem CID 118953471) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is [1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol
PubChem CID118953471
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name[1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol
SMILESCOc1cccc(Cn2c(CO)c(-c3ccc(OC)nc3)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C24H21F3N2O3/c1-31-18-5-3-4-15(10-18)13-29-20-8-7-17(24(25,26)27)11-19(20)23(21(29)14-30)16-6-9-22(32-2)28-12-16/h3-12,30H,13-14H2,1-2H3
InChIKeyMWVSHXUYVFHEEQ-UHFFFAOYSA-N
XLogP5.28
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol?
The IUPAC name of [1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol (CID 118953471) is [1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol.
What is the SMILES notation for [1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol?
The canonical SMILES for [1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol is COc1cccc(Cn2c(CO)c(-c3ccc(OC)nc3)c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of [1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol?
The InChIKey is MWVSHXUYVFHEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-31-18-5-3-4-15(10-18)13-29-20-8-7-17(24(25,26)27)11-19(20)23(21(29)14-30)16-6-9-22(32-2)28-12-16/h3-12,30H,13-14H2,1-2H3.
What are the key properties of [1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol?
[1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol has a molecular weight of 442.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)indol-2-yl]methanol is sourced from PubChem (CID 118953471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).