[(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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

C34H44BF2N3O6 — CID 67535869

IUPAC[(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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)cc2c(F)ccc(F)c21
InChIInChI=1S/C34H44BF2N3O6/c1-33(2)34(3,4)46-35(45-33)24-11-9-22(10-12-24)18-25(38-32(42)43)19-30(41)39-15-6-8-23(21-39)29-20-26-27(36)13-14-28(37)31(26)40(29)16-7-17-44-5/h9-14,20,23,25,38H,6-8,15-19,21H2,1-5H3,(H,42,43)/t23?,25-/m1/s1
InChIKeyPVGLCIOKODNPJT-XSWBTSGESA-N
MW639.55 g/mol
LogP5.23
Rot. Bonds11

About [(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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-[4,7-difluoro-1-(3-methoxypropyl)indol-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 67535869) has the molecular formula C34H44BF2N3O6 and a molecular weight of 639.55 g/mol. Its IUPAC name is [(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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-[4,7-difluoro-1-(3-methoxypropyl)indol-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 CID67535869
Molecular FormulaC34H44BF2N3O6
Molecular Weight639.55 g/mol
Exact Mass639.33
IUPAC Name[(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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)cc2c(F)ccc(F)c21
InChIInChI=1S/C34H44BF2N3O6/c1-33(2)34(3,4)46-35(45-33)24-11-9-22(10-12-24)18-25(38-32(42)43)19-30(41)39-15-6-8-23(21-39)29-20-26-27(36)13-14-28(37)31(26)40(29)16-7-17-44-5/h9-14,20,23,25,38H,6-8,15-19,21H2,1-5H3,(H,42,43)/t23?,25-/m1/s1
InChIKeyPVGLCIOKODNPJT-XSWBTSGESA-N
XLogP5.23
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.55
LogP ≤ 55.23
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'}

Analyze [(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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-[4,7-difluoro-1-(3-methoxypropyl)indol-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 67535869) is [(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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-[4,7-difluoro-1-(3-methoxypropyl)indol-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-[4,7-difluoro-1-(3-methoxypropyl)indol-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)cc2c(F)ccc(F)c21.
What is the InChIKey of [(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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 PVGLCIOKODNPJT-XSWBTSGESA-N. The full InChI is InChI=1S/C34H44BF2N3O6/c1-33(2)34(3,4)46-35(45-33)24-11-9-22(10-12-24)18-25(38-32(42)43)19-30(41)39-15-6-8-23(21-39)29-20-26-27(36)13-14-28(37)31(26)40(29)16-7-17-44-5/h9-14,20,23,25,38H,6-8,15-19,21H2,1-5H3,(H,42,43)/t23?,25-/m1/s1.
What are the key properties of [(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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-[4,7-difluoro-1-(3-methoxypropyl)indol-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 639.55 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-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 67535869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).