methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate

C27H37BN2O5 — CID 158757290

IUPACmethyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C2CC2C[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)C(C)C
InChIInChI=1S/C27H37BN2O5/c1-15(2)19(14-24(31)33-7)25(32)30-22-12-17(22)13-23(30)21-11-16-10-18(8-9-20(16)29-21)28-34-26(3,4)27(5,6)35-28/h8-10,15,17,19,22-23H,11-14H2,1-7H3/t17?,19-,22?,23-/m0/s1
InChIKeyVCDXHORKXPGSEB-YNYGXFLOSA-N
MW480.41 g/mol
LogP3.44
Rot. Bonds6

About methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate (PubChem CID 158757290) has the molecular formula C27H37BN2O5 and a molecular weight of 480.41 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate
PubChem CID158757290
Molecular FormulaC27H37BN2O5
Molecular Weight480.41 g/mol
Exact Mass480.28
IUPAC Namemethyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C2CC2C[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)C(C)C
InChIInChI=1S/C27H37BN2O5/c1-15(2)19(14-24(31)33-7)25(32)30-22-12-17(22)13-23(30)21-11-16-10-18(8-9-20(16)29-21)28-34-26(3,4)27(5,6)35-28/h8-10,15,17,19,22-23H,11-14H2,1-7H3/t17?,19-,22?,23-/m0/s1
InChIKeyVCDXHORKXPGSEB-YNYGXFLOSA-N
XLogP3.44
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate with MolForge

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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 (2S,3aS,7aS)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 157866594
tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157923726
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 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
tert-butyl (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 157801207

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate?
The IUPAC name of methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate (CID 158757290) is methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate.
What is the SMILES notation for methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate?
The canonical SMILES for methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1C2CC2C[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1)C(C)C.
What is the InChIKey of methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate?
The InChIKey is VCDXHORKXPGSEB-YNYGXFLOSA-N. The full InChI is InChI=1S/C27H37BN2O5/c1-15(2)19(14-24(31)33-7)25(32)30-22-12-17(22)13-23(30)21-11-16-10-18(8-9-20(16)29-21)28-34-26(3,4)27(5,6)35-28/h8-10,15,17,19,22-23H,11-14H2,1-7H3/t17?,19-,22?,23-/m0/s1.
What are the key properties of methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate?
methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate has a molecular weight of 480.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-methyl-3-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]pentanoate is sourced from PubChem (CID 158757290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).