methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate

C28H39BN2O5 — CID 157451746

IUPACmethyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate
SMILESCOC(=O)CC(C(=O)N1C2CCC(C2)C1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)C(C)C
InChIInChI=1S/C28H39BN2O5/c1-16(2)21(15-24(32)34-7)26(33)31-20-10-8-17(13-20)25(31)23-14-18-12-19(9-11-22(18)30-23)29-35-27(3,4)28(5,6)36-29/h9,11-12,16-17,20-21,25H,8,10,13-15H2,1-7H3
InChIKeyYSZYAURRTMCMDU-UHFFFAOYSA-N
MW494.44 g/mol
LogP3.83
Rot. Bonds6

About methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate

methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate (PubChem CID 157451746) has the molecular formula C28H39BN2O5 and a molecular weight of 494.44 g/mol. Its IUPAC name is methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate
PubChem CID157451746
Molecular FormulaC28H39BN2O5
Molecular Weight494.44 g/mol
Exact Mass494.30
IUPAC Namemethyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate
SMILESCOC(=O)CC(C(=O)N1C2CCC(C2)C1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)C(C)C
InChIInChI=1S/C28H39BN2O5/c1-16(2)21(15-24(32)34-7)26(33)31-20-10-8-17(13-20)25(31)23-14-18-12-19(9-11-22(18)30-23)29-35-27(3,4)28(5,6)36-29/h9,11-12,16-17,20-21,25H,8,10,13-15H2,1-7H3
InChIKeyYSZYAURRTMCMDU-UHFFFAOYSA-N
XLogP3.83
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate 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 (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58315987
tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate
CID 58433094
tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498699
tert-butyl (1R,3S,4R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 58545512
tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 91366371
tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157923726
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 158838568
CID 173686436
CID 173686436
tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 76818814
2-propan-2-yl-1-[(1R,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pentane-1,4-dione
CID 157102858
tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157355519
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 157747997

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate?
The IUPAC name of methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate (CID 157451746) is methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate.
What is the SMILES notation for methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate?
The canonical SMILES for methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate is COC(=O)CC(C(=O)N1C2CCC(C2)C1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)C(C)C.
What is the InChIKey of methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate?
The InChIKey is YSZYAURRTMCMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BN2O5/c1-16(2)21(15-24(32)34-7)26(33)31-20-10-8-17(13-20)25(31)23-14-18-12-19(9-11-22(18)30-23)29-35-27(3,4)28(5,6)36-29/h9,11-12,16-17,20-21,25H,8,10,13-15H2,1-7H3.
What are the key properties of methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate?
methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate has a molecular weight of 494.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]pentanoate is sourced from PubChem (CID 157451746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).