benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole

C36H42N4O4 — CID 157165509

IUPACbenzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
SMILESCOc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1.COc1ccc2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C22H24N2O3.C14H18N2O/c1-26-19-9-10-21-20(13-19)17(14-23-21)12-18-8-5-11-24(18)22(25)27-15-16-6-3-2-4-7-16;1-17-12-4-5-14-13(8-12)10(9-16-14)7-11-3-2-6-15-11/h2-4,6-7,9-10,13-14,18,23H,5,8,11-12,15H2,1H3;4-5,8-9,11,15-16H,2-3,6-7H2,1H3/t18-;11-/m11/s1
InChIKeyAMWBABSSJAIPRN-VCFOMIHMSA-N
MW594.76 g/mol
LogP6.99
Rot. Bonds8

About benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole

benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole (PubChem CID 157165509) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole.

Molecular Properties

Compound Namebenzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
PubChem CID157165509
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Namebenzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
SMILESCOc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1.COc1ccc2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C22H24N2O3.C14H18N2O/c1-26-19-9-10-21-20(13-19)17(14-23-21)12-18-8-5-11-24(18)22(25)27-15-16-6-3-2-4-7-16;1-17-12-4-5-14-13(8-12)10(9-16-14)7-11-3-2-6-15-11/h2-4,6-7,9-10,13-14,18,23H,5,8,11-12,15H2,1H3;4-5,8-9,11,15-16H,2-3,6-7H2,1H3/t18-;11-/m11/s1
InChIKeyAMWBABSSJAIPRN-VCFOMIHMSA-N
XLogP6.99
TPSA91.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole 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-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 15547897
benzyl (2R)-2-[[5-(3-hydroxy-3-methylpent-1-enyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 54564357
benzyl (2R)-2-[[5-[(E)-3-hydroxy-3,4-dimethylpent-1-enyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 22870274
[(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 172515445
1-(2-ethylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)ethanone
CID 110855888
benzyl (2R)-2-[[7-bromo-5-(methylsulfamoylmethyl)-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 11038630
3-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854734
3-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854871
benzyl (2S)-2-(2-ethyl-5-methoxy-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 24776945
1-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperidine-2-carboxylic acid
CID 119176125
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole?
The IUPAC name of 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) is benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole.
What is the SMILES notation for benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole?
The canonical SMILES for benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole is COc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1.COc1ccc2[nH]cc(C[C@H]3CCCN3C(=O)OCc3ccccc3)c2c1.
What is the InChIKey of benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole?
The InChIKey is AMWBABSSJAIPRN-VCFOMIHMSA-N. The full InChI is InChI=1S/C22H24N2O3.C14H18N2O/c1-26-19-9-10-21-20(13-19)17(14-23-21)12-18-8-5-11-24(18)22(25)27-15-16-6-3-2-4-7-16;1-17-12-4-5-14-13(8-12)10(9-16-14)7-11-3-2-6-15-11/h2-4,6-7,9-10,13-14,18,23H,5,8,11-12,15H2,1H3;4-5,8-9,11,15-16H,2-3,6-7H2,1H3/t18-;11-/m11/s1.
What are the key properties of benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole?
benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole has a molecular weight of 594.76 g/mol, XLogP of 6.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole is sourced from PubChem (CID 157165509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).