methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate

C24H27FIN2O2- — CID 148910139

IUPACmethyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(C[I-]N3CCC(CF)C3)c3ccccc23)cc1
InChIInChI=1S/C24H27FIN2O2/c1-17-22(13-18-7-9-20(10-8-18)24(29)30-2)21-5-3-4-6-23(21)28(17)16-26-27-12-11-19(14-25)15-27/h3-10,19H,11-16H2,1-2H3/q-1
InChIKeyZBBJFTSEVGMFBQ-UHFFFAOYSA-N
MW521.39 g/mol
LogP1.58
Rot. Bonds7

About methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate

methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate (PubChem CID 148910139) has the molecular formula C24H27FIN2O2- and a molecular weight of 521.39 g/mol. Its IUPAC name is methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate
PubChem CID148910139
Molecular FormulaC24H27FIN2O2-
Molecular Weight521.39 g/mol
Exact Mass521.11
IUPAC Namemethyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2c(C)n(C[I-]N3CCC(CF)C3)c3ccccc23)cc1
InChIInChI=1S/C24H27FIN2O2/c1-17-22(13-18-7-9-20(10-8-18)24(29)30-2)21-5-3-4-6-23(21)28(17)16-26-27-12-11-19(14-25)15-27/h3-10,19H,11-16H2,1-2H3/q-1
InChIKeyZBBJFTSEVGMFBQ-UHFFFAOYSA-N
XLogP1.58
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate 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

tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118212030
methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211888
4-[[1-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethyl]-2-methylindol-3-yl]methyl]-N-hydroxybenzamide
CID 118211852
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-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
CID 118211910
methyl 4-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride
CID 118211796
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-[[1-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]-2-propylindol-3-yl]methyl]benzoate
CID 118211818
methyl 4-[[1-[2-[(3R)-4-(2-fluoro-2-methylpropyl)-3-methyl-5-methylidenepiperazin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzoate
CID 144880095
N-hydroxy-4-[[1-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylindol-3-yl]methyl]benzamide
CID 118212164
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate (CID 148910139) is methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate is COC(=O)c1ccc(Cc2c(C)n(C[I-]N3CCC(CF)C3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate?
The InChIKey is ZBBJFTSEVGMFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FIN2O2/c1-17-22(13-18-7-9-20(10-8-18)24(29)30-2)21-5-3-4-6-23(21)28(17)16-26-27-12-11-19(14-25)15-27/h3-10,19H,11-16H2,1-2H3/q-1.
What are the key properties of methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate?
methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate has a molecular weight of 521.39 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[3-(fluoromethyl)pyrrolidin-1-yl]iodanuidylmethyl]-2-methylindol-3-yl]methyl]benzoate is sourced from PubChem (CID 148910139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).