benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C28H34N2O3 — CID 22870274

IUPACbenzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)C(C)(O)/C=C/c1ccc2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C28H34N2O3/c1-20(2)28(3,32)14-13-21-11-12-26-25(16-21)23(18-29-26)17-24-10-7-15-30(24)27(31)33-19-22-8-5-4-6-9-22/h4-6,8-9,11-14,16,18,20,24,29,32H,7,10,15,17,19H2,1-3H3/b14-13+/t24-,28?/m1/s1
InChIKeyZYFAWDXSKSLSEY-KDRCJXDTSA-N
MW446.59 g/mol
LogP5.93
Rot. Bonds7

About benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 22870274) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID22870274
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Namebenzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)C(C)(O)/C=C/c1ccc2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C28H34N2O3/c1-20(2)28(3,32)14-13-21-11-12-26-25(16-21)23(18-29-26)17-24-10-7-15-30(24)27(31)33-19-22-8-5-4-6-9-22/h4-6,8-9,11-14,16,18,20,24,29,32H,7,10,15,17,19H2,1-3H3/b14-13+/t24-,28?/m1/s1
InChIKeyZYFAWDXSKSLSEY-KDRCJXDTSA-N
XLogP5.93
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate 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

benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 54564357
benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
CID 157165509
benzyl (2R)-2-[[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 15547897
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 11038630
ethenylsulfonylbenzene;3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 91530661
N-[3-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]prop-2-enyl]benzamide
CID 57122528
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
benzyl (2R)-2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 54543425
benzyl (2R)-2-(4-oxoheptyl)pyrrolidine-1-carboxylate
CID 11834092
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid
CID 156633155

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 22870274) is benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(C)C(C)(O)/C=C/c1ccc2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1.
What is the InChIKey of benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZYFAWDXSKSLSEY-KDRCJXDTSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-20(2)28(3,32)14-13-21-11-12-26-25(16-21)23(18-29-26)17-24-10-7-15-30(24)27(31)33-19-22-8-5-4-6-9-22/h4-6,8-9,11-14,16,18,20,24,29,32H,7,10,15,17,19H2,1-3H3/b14-13+/t24-,28?/m1/s1.
What are the key properties of benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22870274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).