[2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate

C29H34F3NO3 — CID 146390652

IUPAC[2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(COc1ccc2cc(-c3ccccc3CC)n(C(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C29H34F3NO3/c1-7-21-10-8-9-11-24(21)26-14-22-12-13-23(15-25(22)33(26)20(4)5)35-17-28(6,16-29(30,31)32)18-36-27(34)19(2)3/h8-15,20H,2,7,16-18H2,1,3-6H3
InChIKeyGNSYDRLFXHTEAE-UHFFFAOYSA-N
MW501.59 g/mol
LogP7.91
Rot. Bonds10

About [2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate

[2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate (PubChem CID 146390652) has the molecular formula C29H34F3NO3 and a molecular weight of 501.59 g/mol. Its IUPAC name is [2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate
PubChem CID146390652
Molecular FormulaC29H34F3NO3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name[2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(COc1ccc2cc(-c3ccccc3CC)n(C(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C29H34F3NO3/c1-7-21-10-8-9-11-24(21)26-14-22-12-13-23(15-25(22)33(26)20(4)5)35-17-28(6,16-29(30,31)32)18-36-27(34)19(2)3/h8-15,20H,2,7,16-18H2,1,3-6H3
InChIKeyGNSYDRLFXHTEAE-UHFFFAOYSA-N
XLogP7.91
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate (CID 146390652) is [2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(COc1ccc2cc(-c3ccccc3CC)n(C(C)C)c2c1)CC(F)(F)F.
What is the InChIKey of [2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate?
The InChIKey is GNSYDRLFXHTEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO3/c1-7-21-10-8-9-11-24(21)26-14-22-12-13-23(15-25(22)33(26)20(4)5)35-17-28(6,16-29(30,31)32)18-36-27(34)19(2)3/h8-15,20H,2,7,16-18H2,1,3-6H3.
What are the key properties of [2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate?
[2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate has a molecular weight of 501.59 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-ethylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).