tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate

C28H34N2O4 — CID 118212030

IUPACtert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(C(=O)OC(C)(C)C)C3)c3ccccc23)cc1
InChIInChI=1S/C28H34N2O4/c1-19-24(16-20-10-12-22(13-11-20)26(31)33-5)23-8-6-7-9-25(23)30(19)18-21-14-15-29(17-21)27(32)34-28(2,3)4/h6-13,21H,14-18H2,1-5H3
InChIKeyHHTPCOOBKKAHOI-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 118212030) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID118212030
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Nametert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(Cc2c(C)n(CC3CCN(C(=O)OC(C)(C)C)C3)c3ccccc23)cc1
InChIInChI=1S/C28H34N2O4/c1-19-24(16-20-10-12-22(13-11-20)26(31)33-5)23-8-6-7-9-25(23)30(19)18-21-14-15-29(17-21)27(32)34-28(2,3)4/h6-13,21H,14-18H2,1-5H3
InChIKeyHHTPCOOBKKAHOI-UHFFFAOYSA-N
XLogP5.58
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-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

methyl 4-[[1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate
CID 118211888
methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
CID 118211910
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-[[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]methyl]benzoate;hydrochloride
CID 118211796
tert-butyl 3-[(4-methoxycarbonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-1-carboxylate
CID 118211661
N-hydroxy-4-[[2-methyl-1-[[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]methyl]indol-3-yl]methyl]benzamide
CID 118211597
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
4-[[1-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethyl]-2-methylindol-3-yl]methyl]-N-hydroxybenzamide
CID 118211852
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
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 118212030) is tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate is COC(=O)c1ccc(Cc2c(C)n(CC3CCN(C(=O)OC(C)(C)C)C3)c3ccccc23)cc1.
What is the InChIKey of tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HHTPCOOBKKAHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-19-24(16-20-10-12-22(13-11-20)26(31)33-5)23-8-6-7-9-25(23)30(19)18-21-14-15-29(17-21)27(32)34-28(2,3)4/h6-13,21H,14-18H2,1-5H3.
What are the key properties of tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[(4-methoxycarbonylphenyl)methyl]-2-methylindol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118212030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).