dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate

C22H28N2O6 — CID 15438539

IUPACdimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@](Cc2c[nH]c3ccccc23)(C(=O)OC)N[C@H]1CCC1OCCO1
InChIInChI=1S/C22H28N2O6/c1-27-20(25)16-12-22(21(26)28-2,24-18(16)7-8-19-29-9-10-30-19)11-14-13-23-17-6-4-3-5-15(14)17/h3-6,13,16,18-19,23-24H,7-12H2,1-2H3/t16-,18-,22-/m0/s1
InChIKeyVOYYQZVBFYETOG-ZJBJCVSYSA-N
MW416.47 g/mol
LogP1.93
Rot. Bonds7

About dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate

dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 15438539) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate
PubChem CID15438539
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namedimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@](Cc2c[nH]c3ccccc23)(C(=O)OC)N[C@H]1CCC1OCCO1
InChIInChI=1S/C22H28N2O6/c1-27-20(25)16-12-22(21(26)28-2,24-18(16)7-8-19-29-9-10-30-19)11-14-13-23-17-6-4-3-5-15(14)17/h3-6,13,16,18-19,23-24H,7-12H2,1-2H3/t16-,18-,22-/m0/s1
InChIKeyVOYYQZVBFYETOG-ZJBJCVSYSA-N
XLogP1.93
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate 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

dimethyl (2S,3R,3aR,9bR)-2-(1H-indol-3-ylmethyl)-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 11418729
2-(1H-indol-3-yl)-N-(3-methoxycyclobutyl)acetamide
CID 104578428
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl 2-(1H-indol-3-ylmethyl)-1,3-thiazolidine-4-carboxylate
CID 71342672
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
[(3aR,6aR)-6-[2-(1H-indol-3-yl)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(1H-indol-3-yl)acetate
CID 142492744
1-(2,3-dimethylmorpholin-4-yl)-2-(1H-indol-3-yl)ethanone
CID 110744420
N-(1H-indol-3-ylmethyl)-2,2-dimethylcyclopropan-1-amine
CID 61221927
methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
CID 46933271
(2,6-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methanone
CID 113086533
methyl 2-[2-(1H-indol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 24967585

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate (CID 15438539) is dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@](Cc2c[nH]c3ccccc23)(C(=O)OC)N[C@H]1CCC1OCCO1.
What is the InChIKey of dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is VOYYQZVBFYETOG-ZJBJCVSYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-27-20(25)16-12-22(21(26)28-2,24-18(16)7-8-19-29-9-10-30-19)11-14-13-23-17-6-4-3-5-15(14)17/h3-6,13,16,18-19,23-24H,7-12H2,1-2H3/t16-,18-,22-/m0/s1.
What are the key properties of dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate?
dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 416.47 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 15438539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).