2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C23H21F3N4O3 — CID 142552525

IUPAC2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCc1ccc2c(ccn2C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C(O)C(CO)O2)c1
InChIInChI=1S/C23H21F3N4O3/c1-12-2-3-18-13(6-12)4-5-29(18)21-9-19(23(32)20(11-31)33-21)30-10-17(27-28-30)14-7-15(24)22(26)16(25)8-14/h2-8,10,19-21,23,31-32H,9,11H2,1H3
InChIKeyQEKAYXQQCDTSEW-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.51
Rot. Bonds4

About 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 142552525) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID142552525
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCc1ccc2c(ccn2C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C(O)C(CO)O2)c1
InChIInChI=1S/C23H21F3N4O3/c1-12-2-3-18-13(6-12)4-5-29(18)21-9-19(23(32)20(11-31)33-21)30-10-17(27-28-30)14-7-15(24)22(26)16(25)8-14/h2-8,10,19-21,23,31-32H,9,11H2,1H3
InChIKeyQEKAYXQQCDTSEW-UHFFFAOYSA-N
XLogP3.51
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11654569
[3-(dimethyl-1H-1,2,3-triazol-5-yl)-9-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-6-yl]methanol
CID 118196553
US11267811, Example 3
CID 138516470
US11267811, Example 5
CID 138516479
US11267811, Example 17
CID 138516937
3-Benzyl-4-fluoro-1-(beta-D-xylopyranosyl)-1H-indole
CID 50993301
US10112941, Example 153
CID 118196360
US10112941, Example 255
CID 118196612
3-Benzyl-5-methyl-1-(beta-D-xylopyranosyl)-1H-indole
CID 50993298
3-Benzyl-5-fluoro-1-(beta-D-xylopyranosyl)-1H-indole
CID 50993302
3-Benzyl-6-fluoro-1-(beta-D-xylopyranosyl)-1H-indole
CID 50993303
US12319672, Example 1.34
CID 170692023

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 142552525) is 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is Cc1ccc2c(ccn2C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C(O)C(CO)O2)c1.
What is the InChIKey of 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is QEKAYXQQCDTSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-12-2-3-18-13(6-12)4-5-29(18)21-9-19(23(32)20(11-31)33-21)30-10-17(27-28-30)14-7-15(24)22(26)16(25)8-14/h2-8,10,19-21,23,31-32H,9,11H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 458.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(5-methylindol-1-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 142552525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).