[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid

C35H47BFN3O6 — CID 67535583

IUPAC[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)NC(=O)O)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C35H47BFN3O6/c1-23-28-11-7-12-29(37)32(28)40(18-9-19-44-6)31(23)25-10-8-17-39(22-25)30(41)21-27(38-33(42)43)20-24-13-15-26(16-14-24)36-45-34(2,3)35(4,5)46-36/h7,11-16,25,27,38H,8-10,17-22H2,1-6H3,(H,42,43)/t25?,27-/m1/s1
InChIKeyWGRQXHJUEMFGTA-ZCJYOONXSA-N
MW635.59 g/mol
LogP5.40
Rot. Bonds11

About [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid

[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid (PubChem CID 67535583) has the molecular formula C35H47BFN3O6 and a molecular weight of 635.59 g/mol. Its IUPAC name is [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid
PubChem CID67535583
Molecular FormulaC35H47BFN3O6
Molecular Weight635.59 g/mol
Exact Mass635.35
IUPAC Name[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)NC(=O)O)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C35H47BFN3O6/c1-23-28-11-7-12-29(37)32(28)40(18-9-19-44-6)31(23)25-10-8-17-39(22-25)30(41)21-27(38-33(42)43)20-24-13-15-26(16-14-24)36-45-34(2,3)35(4,5)46-36/h7,11-16,25,27,38H,8-10,17-22H2,1-6H3,(H,42,43)/t25?,27-/m1/s1
InChIKeyWGRQXHJUEMFGTA-ZCJYOONXSA-N
XLogP5.40
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid (CID 67535583) is [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid is COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)NC(=O)O)C2)c(C)c2cccc(F)c21.
What is the InChIKey of [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is WGRQXHJUEMFGTA-ZCJYOONXSA-N. The full InChI is InChI=1S/C35H47BFN3O6/c1-23-28-11-7-12-29(37)32(28)40(18-9-19-44-6)31(23)25-10-8-17-39(22-25)30(41)21-27(38-33(42)43)20-24-13-15-26(16-14-24)36-45-34(2,3)35(4,5)46-36/h7,11-16,25,27,38H,8-10,17-22H2,1-6H3,(H,42,43)/t25?,27-/m1/s1.
What are the key properties of [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid?
[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 635.59 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67535583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).