8-[[4-(7-fluoro-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

C24H20F4N4O2 — CID 10140174

IUPAC8-[[4-(7-fluoro-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
SMILESFc1cccc2c(C3=CCN(CC4COc5ccc6[nH]c(C(F)(F)F)nc6c5O4)CC3)c[nH]c12
InChIInChI=1S/C24H20F4N4O2/c25-17-3-1-2-15-16(10-29-20(15)17)13-6-8-32(9-7-13)11-14-12-33-19-5-4-18-21(22(19)34-14)31-23(30-18)24(26,27)28/h1-6,10,14,29H,7-9,11-12H2,(H,30,31)
InChIKeyCDOFNZLDRGTPEC-UHFFFAOYSA-N
MW472.44 g/mol
LogP5.13
Rot. Bonds3

About 8-[[4-(7-fluoro-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-(7-fluoro-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 10140174) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is 8-[[4-(7-fluoro-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-(7-fluoro-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 CID10140174
Molecular FormulaC24H20F4N4O2
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Name8-[[4-(7-fluoro-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
SMILESFc1cccc2c(C3=CCN(CC4COc5ccc6[nH]c(C(F)(F)F)nc6c5O4)CC3)c[nH]c12
InChIInChI=1S/C24H20F4N4O2/c25-17-3-1-2-15-16(10-29-20(15)17)13-6-8-32(9-7-13)11-14-12-33-19-5-4-18-21(22(19)34-14)31-23(30-18)24(26,27)28/h1-6,10,14,29H,7-9,11-12H2,(H,30,31)
InChIKeyCDOFNZLDRGTPEC-UHFFFAOYSA-N
XLogP5.13
TPSA66.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[[4-(7-fluoro-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-(7-fluoro-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-(7-fluoro-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 10140174) is 8-[[4-(7-fluoro-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-(7-fluoro-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-(7-fluoro-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 Fc1cccc2c(C3=CCN(CC4COc5ccc6[nH]c(C(F)(F)F)nc6c5O4)CC3)c[nH]c12.
What is the InChIKey of 8-[[4-(7-fluoro-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 CDOFNZLDRGTPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2/c25-17-3-1-2-15-16(10-29-20(15)17)13-6-8-32(9-7-13)11-14-12-33-19-5-4-18-21(22(19)34-14)31-23(30-18)24(26,27)28/h1-6,10,14,29H,7-9,11-12H2,(H,30,31).
What are the key properties of 8-[[4-(7-fluoro-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-(7-fluoro-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 472.44 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(7-fluoro-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 10140174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).