[3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate

C27H33NO3 — CID 158932710

IUPAC[3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)COc1ccc2cc(-c3ccc(CC)cc3)n(C(C)C)c2c1
InChIInChI=1S/C27H33NO3/c1-7-20-9-11-21(12-10-20)24-15-22-13-14-23(16-25(22)28(24)19(3)4)30-17-27(5,6)18-31-26(29)8-2/h8-16,19H,2,7,17-18H2,1,3-6H3
InChIKeyYVGMNFJLTVEXTR-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.59
Rot. Bonds9

About [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate

[3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate (PubChem CID 158932710) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate
PubChem CID158932710
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name[3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)COc1ccc2cc(-c3ccc(CC)cc3)n(C(C)C)c2c1
InChIInChI=1S/C27H33NO3/c1-7-20-9-11-21(12-10-20)24-15-22-13-14-23(16-25(22)28(24)19(3)4)30-17-27(5,6)18-31-26(29)8-2/h8-16,19H,2,7,17-18H2,1,3-6H3
InChIKeyYVGMNFJLTVEXTR-UHFFFAOYSA-N
XLogP6.59
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[2,2,3,3,4,4-hexafluoro-5-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxypentyl] prop-2-enoate
CID 146390979
[2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 162608969
[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146390784
3-(2-oxo-3-phenyl-1-propan-2-ylquinolin-7-yl)oxypropyl prop-2-enoate
CID 134596988
[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
CID 146391415
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
[4-(1-methylindol-2-yl)phenoxy]methyl prop-2-enoate
CID 153303390
[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
CID 146391181
[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
CID 154601572
[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
CID 146658590
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylbutanoate
CID 22976556
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391037

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate?
The IUPAC name of [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate (CID 158932710) is [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate.
What is the SMILES notation for [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate?
The canonical SMILES for [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate is C=CC(=O)OCC(C)(C)COc1ccc2cc(-c3ccc(CC)cc3)n(C(C)C)c2c1.
What is the InChIKey of [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate?
The InChIKey is YVGMNFJLTVEXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-7-20-9-11-21(12-10-20)24-15-22-13-14-23(16-25(22)28(24)19(3)4)30-17-27(5,6)18-31-26(29)8-2/h8-16,19H,2,7,17-18H2,1,3-6H3.
What are the key properties of [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate?
[3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate has a molecular weight of 419.57 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate is sourced from PubChem (CID 158932710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).