[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate

C29H35F3N2O3 — CID 146391103

IUPAC[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)n(C(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C29H35F3N2O3/c1-7-22-10-12-24(25(8-2)33-22)27-13-21-9-11-23(14-26(21)34(27)19(5)6)36-16-20(15-29(30,31)32)17-37-28(35)18(3)4/h9-14,19-20H,3,7-8,15-17H2,1-2,4-6H3
InChIKeyPTMKBZCQYLNKCK-UHFFFAOYSA-N
MW516.60 g/mol
LogP7.48
Rot. Bonds11

About [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate (PubChem CID 146391103) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
PubChem CID146391103
Molecular FormulaC29H35F3N2O3
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)n(C(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C29H35F3N2O3/c1-7-22-10-12-24(25(8-2)33-22)27-13-21-9-11-23(14-26(21)34(27)19(5)6)36-16-20(15-29(30,31)32)17-37-28(35)18(3)4/h9-14,19-20H,3,7-8,15-17H2,1-2,4-6H3
InChIKeyPTMKBZCQYLNKCK-UHFFFAOYSA-N
XLogP7.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate (CID 146391103) is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)n(C(C)C)c2c1)CC(F)(F)F.
What is the InChIKey of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
The InChIKey is PTMKBZCQYLNKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-7-22-10-12-24(25(8-2)33-22)27-13-21-9-11-23(14-26(21)34(27)19(5)6)36-16-20(15-29(30,31)32)17-37-28(35)18(3)4/h9-14,19-20H,3,7-8,15-17H2,1-2,4-6H3.
What are the key properties of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate has a molecular weight of 516.60 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146391103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).