8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole

C24H21F3N4O2 — CID 10182635

IUPAC8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
SMILESFC(F)(F)c1nc2c3c(ccc2[nH]1)OCC(CN1CC=C(c2c[nH]c4ccccc24)CC1)O3
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)23-29-19-5-6-20-22(21(19)30-23)33-15(13-32-20)12-31-9-7-14(8-10-31)17-11-28-18-4-2-1-3-16(17)18/h1-7,11,15,28H,8-10,12-13H2,(H,29,30)
InChIKeyKAXBFUWXPOESAJ-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.99
Rot. Bonds3

About 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole

8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole (PubChem CID 10182635) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole.

Molecular Properties

Compound Name8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
PubChem CID10182635
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
SMILESFC(F)(F)c1nc2c3c(ccc2[nH]1)OCC(CN1CC=C(c2c[nH]c4ccccc24)CC1)O3
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)23-29-19-5-6-20-22(21(19)30-23)33-15(13-32-20)12-31-9-7-14(8-10-31)17-11-28-18-4-2-1-3-16(17)18/h1-7,11,15,28H,8-10,12-13H2,(H,29,30)
InChIKeyKAXBFUWXPOESAJ-UHFFFAOYSA-N
XLogP4.99
TPSA66.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The IUPAC name of 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole (CID 10182635) is 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole.
What is the SMILES notation for 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The canonical SMILES for 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole is FC(F)(F)c1nc2c3c(ccc2[nH]1)OCC(CN1CC=C(c2c[nH]c4ccccc24)CC1)O3.
What is the InChIKey of 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The InChIKey is KAXBFUWXPOESAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-24(26,27)23-29-19-5-6-20-22(21(19)30-23)33-15(13-32-20)12-31-9-7-14(8-10-31)17-11-28-18-4-2-1-3-16(17)18/h1-7,11,15,28H,8-10,12-13H2,(H,29,30).
What are the key properties of 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole has a molecular weight of 454.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole is sourced from PubChem (CID 10182635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).