2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide

C30H38BN3O4 — CID 144747622

IUPAC2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide
SMILESB#CC(C)(C)c1ccc(C(=O)CCCC(CCC)Cn2cc3c(O)c(C(=O)NCCOC)ccc3n2)cc1
InChIInChI=1S/C30H38BN3O4/c1-5-7-21(8-6-9-27(35)22-10-12-23(13-11-22)30(2,3)20-31)18-34-19-25-26(33-34)15-14-24(28(25)36)29(37)32-16-17-38-4/h10-15,19,21,36H,5-9,16-18H2,1-4H3,(H,32,37)
InChIKeyITJUKFGQYCUPLM-UHFFFAOYSA-N
MW515.46 g/mol
LogP4.99
Rot. Bonds14

About 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide

2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide (PubChem CID 144747622) has the molecular formula C30H38BN3O4 and a molecular weight of 515.46 g/mol. Its IUPAC name is 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide
PubChem CID144747622
Molecular FormulaC30H38BN3O4
Molecular Weight515.46 g/mol
Exact Mass515.30
IUPAC Name2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide
SMILESB#CC(C)(C)c1ccc(C(=O)CCCC(CCC)Cn2cc3c(O)c(C(=O)NCCOC)ccc3n2)cc1
InChIInChI=1S/C30H38BN3O4/c1-5-7-21(8-6-9-27(35)22-10-12-23(13-11-22)30(2,3)20-31)18-34-19-25-26(33-34)15-14-24(28(25)36)29(37)32-16-17-38-4/h10-15,19,21,36H,5-9,16-18H2,1-4H3,(H,32,37)
InChIKeyITJUKFGQYCUPLM-UHFFFAOYSA-N
XLogP4.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.99
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 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide?
The IUPAC name of 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide (CID 144747622) is 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide.
What is the SMILES notation for 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide?
The canonical SMILES for 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide is B#CC(C)(C)c1ccc(C(=O)CCCC(CCC)Cn2cc3c(O)c(C(=O)NCCOC)ccc3n2)cc1.
What is the InChIKey of 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide?
The InChIKey is ITJUKFGQYCUPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BN3O4/c1-5-7-21(8-6-9-27(35)22-10-12-23(13-11-22)30(2,3)20-31)18-34-19-25-26(33-34)15-14-24(28(25)36)29(37)32-16-17-38-4/h10-15,19,21,36H,5-9,16-18H2,1-4H3,(H,32,37).
What are the key properties of 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide?
2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide has a molecular weight of 515.46 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide is sourced from PubChem (CID 144747622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).