[(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate

C24H22F3N3O3 — CID 143702548

IUPAC[(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1[C@H]2CC3C[C@@H](CN1C3)C2Oc1ccc(-c2ccc3[nH]ccc3c2)nc1)C(F)(F)F
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)23(31)33-22-18-8-13-7-16(12-30(22)11-13)21(18)32-17-2-4-20(29-10-17)14-1-3-19-15(9-14)5-6-28-19/h1-6,9-10,13,16,18,21-22,28H,7-8,11-12H2/t13?,16-,18-,21?,22?/m0/s1
InChIKeyJDNFVWZXOQYMFE-LJHRPMMDSA-N
MW457.45 g/mol
LogP4.38
Rot. Bonds4

About [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate

[(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 143702548) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate
PubChem CID143702548
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name[(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1[C@H]2CC3C[C@@H](CN1C3)C2Oc1ccc(-c2ccc3[nH]ccc3c2)nc1)C(F)(F)F
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)23(31)33-22-18-8-13-7-16(12-30(22)11-13)21(18)32-17-2-4-20(29-10-17)14-1-3-19-15(9-14)5-6-28-19/h1-6,9-10,13,16,18,21-22,28H,7-8,11-12H2/t13?,16-,18-,21?,22?/m0/s1
InChIKeyJDNFVWZXOQYMFE-LJHRPMMDSA-N
XLogP4.38
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate (CID 143702548) is [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate is O=C(OC1[C@H]2CC3C[C@@H](CN1C3)C2Oc1ccc(-c2ccc3[nH]ccc3c2)nc1)C(F)(F)F.
What is the InChIKey of [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is JDNFVWZXOQYMFE-LJHRPMMDSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)23(31)33-22-18-8-13-7-16(12-30(22)11-13)21(18)32-17-2-4-20(29-10-17)14-1-3-19-15(9-14)5-6-28-19/h1-6,9-10,13,16,18,21-22,28H,7-8,11-12H2/t13?,16-,18-,21?,22?/m0/s1.
What are the key properties of [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate?
[(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 457.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-4-[[6-(1H-indol-5-yl)-3-pyridinyl]oxy]-1-azatricyclo[3.3.1.13,7]decan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 143702548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).