[1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate

C24H22F4N2O3S — CID 18545904

IUPAC[1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCC2CN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)C(F)(F)F
InChIInChI=1S/C24H22F4N2O3S/c25-18-3-6-23-21(12-18)22(13-29-23)15-7-9-30(10-8-15)14-17-2-1-16-11-19(4-5-20(16)17)33-34(31,32)24(26,27)28/h3-7,11-13,17,29H,1-2,8-10,14H2
InChIKeyWHCGIFUISGAANT-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.35
Rot. Bonds5

About [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate

[1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (PubChem CID 18545904) has the molecular formula C24H22F4N2O3S and a molecular weight of 494.51 g/mol. Its IUPAC name is [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
PubChem CID18545904
Molecular FormulaC24H22F4N2O3S
Molecular Weight494.51 g/mol
Exact Mass494.13
IUPAC Name[1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCC2CN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)C(F)(F)F
InChIInChI=1S/C24H22F4N2O3S/c25-18-3-6-23-21(12-18)22(13-29-23)15-7-9-30(10-8-15)14-17-2-1-16-11-19(4-5-20(16)17)33-34(31,32)24(26,27)28/h3-7,11-13,17,29H,1-2,8-10,14H2
InChIKeyWHCGIFUISGAANT-UHFFFAOYSA-N
XLogP5.35
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (CID 18545904) is [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CCC2CN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)C(F)(F)F.
What is the InChIKey of [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The InChIKey is WHCGIFUISGAANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O3S/c25-18-3-6-23-21(12-18)22(13-29-23)15-7-9-30(10-8-15)14-17-2-1-16-11-19(4-5-20(16)17)33-34(31,32)24(26,27)28/h3-7,11-13,17,29H,1-2,8-10,14H2.
What are the key properties of [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
[1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate has a molecular weight of 494.51 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18545904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).