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

C28H39BN2O4 — CID 157102858

IUPAC2-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
SMILESCC(=O)CC(C(=O)N1C(C2=Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3C2)[C@H]2CC[C@@H]1C2)C(C)C
InChIInChI=1S/C28H39BN2O4/c1-16(2)22(12-17(3)32)26(33)31-21-10-8-18(14-21)25(31)24-15-19-13-20(9-11-23(19)30-24)29-34-27(4,5)28(6,7)35-29/h9,11,13,16,18,21-22,25H,8,10,12,14-15H2,1-7H3/t18-,21+,22?,25?/m0/s1
InChIKeyKYLGMQQDRMSUMD-QULFDCOYSA-N
MW478.44 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 157102858) has the molecular formula C28H39BN2O4 and a molecular weight of 478.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157102858
Molecular FormulaC28H39BN2O4
Molecular Weight478.44 g/mol
Exact Mass478.30
IUPAC Name2-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
SMILESCC(=O)CC(C(=O)N1C(C2=Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3C2)[C@H]2CC[C@@H]1C2)C(C)C
InChIInChI=1S/C28H39BN2O4/c1-16(2)22(12-17(3)32)26(33)31-21-10-8-18(14-21)25(31)24-15-19-13-20(9-11-23(19)30-24)29-34-27(4,5)28(6,7)35-29/h9,11,13,16,18,21-22,25H,8,10,12,14-15H2,1-7H3/t18-,21+,22?,25?/m0/s1
InChIKeyKYLGMQQDRMSUMD-QULFDCOYSA-N
XLogP4.25
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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 (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
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
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
1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone
CID 157426072
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CC(C(=O)N1C(C2=Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3C2)[C@H]2CC[C@@H]1C2)C(C)C.
What is the InChIKey of 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?
The InChIKey is KYLGMQQDRMSUMD-QULFDCOYSA-N. The full InChI is InChI=1S/C28H39BN2O4/c1-16(2)22(12-17(3)32)26(33)31-21-10-8-18(14-21)25(31)24-15-19-13-20(9-11-23(19)30-24)29-34-27(4,5)28(6,7)35-29/h9,11,13,16,18,21-22,25H,8,10,12,14-15H2,1-7H3/t18-,21+,22?,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157102858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).