ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate

C29H37FN2O3 — CID 118211671

IUPACethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC(C)(C)O)CC3)c3ccccc23)c(F)c1
InChIInChI=1S/C29H37FN2O3/c1-5-35-28(33)23-11-10-22(26(30)17-23)16-25-20(2)32(27-9-7-6-8-24(25)27)18-21-12-14-31(15-13-21)19-29(3,4)34/h6-11,17,21,34H,5,12-16,18-19H2,1-4H3
InChIKeyJNJKFGQGKQAUSY-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.34
Rot. Bonds8

About ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate

ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (PubChem CID 118211671) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
PubChem CID118211671
Molecular FormulaC29H37FN2O3
Molecular Weight480.62 g/mol
Exact Mass480.28
IUPAC Nameethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC(C)(C)O)CC3)c3ccccc23)c(F)c1
InChIInChI=1S/C29H37FN2O3/c1-5-35-28(33)23-11-10-22(26(30)17-23)16-25-20(2)32(27-9-7-6-8-24(25)27)18-21-12-14-31(15-13-21)19-29(3,4)34/h6-11,17,21,34H,5,12-16,18-19H2,1-4H3
InChIKeyJNJKFGQGKQAUSY-UHFFFAOYSA-N
XLogP5.34
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211888
methyl 4-[[1-[[1-[(4-fluorooxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211927
methyl 4-[[1-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118212073
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
CID 118211818
methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
CID 118211910
tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118212030
N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindole-3-carboxamide
CID 144791505
N-hydroxy-4-[[2-methyl-1-[[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzamide
CID 118211597
methyl 4-[[1-[2-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate
CID 118218990
methyl 4-[[2-(3,6-dihydro-2H-pyran-4-yl)-1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118211897
methyl 4-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]indol-3-yl]methyl]benzoate
CID 118212123
methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate
CID 148910139

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The IUPAC name of ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate (CID 118211671) is ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is CCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(CC(C)(C)O)CC3)c3ccccc23)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
The InChIKey is JNJKFGQGKQAUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-5-35-28(33)23-11-10-22(26(30)17-23)16-25-20(2)32(27-9-7-6-8-24(25)27)18-21-12-14-31(15-13-21)19-29(3,4)34/h6-11,17,21,34H,5,12-16,18-19H2,1-4H3.
What are the key properties of ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate?
ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate has a molecular weight of 480.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[[1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 118211671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).