1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide

C24H30BN3O4 — CID 123850291

IUPAC1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide
SMILESCC(O)CCn1nc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc21
InChIInChI=1S/C24H30BN3O4/c1-16(29)14-15-28-20-9-7-6-8-19(20)21(27-28)22(30)26-18-12-10-17(11-13-18)25-31-23(2,3)24(4,5)32-25/h6-13,16,29H,14-15H2,1-5H3,(H,26,30)
InChIKeyKFJBNLQIKGBNAP-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.36
Rot. Bonds6

About 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide

1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide (PubChem CID 123850291) has the molecular formula C24H30BN3O4 and a molecular weight of 435.33 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide
PubChem CID123850291
Molecular FormulaC24H30BN3O4
Molecular Weight435.33 g/mol
Exact Mass435.23
IUPAC Name1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide
SMILESCC(O)CCn1nc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc21
InChIInChI=1S/C24H30BN3O4/c1-16(29)14-15-28-20-9-7-6-8-19(20)21(27-28)22(30)26-18-12-10-17(11-13-18)25-31-23(2,3)24(4,5)32-25/h6-13,16,29H,14-15H2,1-5H3,(H,26,30)
InChIKeyKFJBNLQIKGBNAP-UHFFFAOYSA-N
XLogP3.36
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide?
The IUPAC name of 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide (CID 123850291) is 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide is CC(O)CCn1nc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccccc21.
What is the InChIKey of 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide?
The InChIKey is KFJBNLQIKGBNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BN3O4/c1-16(29)14-15-28-20-9-7-6-8-19(20)21(27-28)22(30)26-18-12-10-17(11-13-18)25-31-23(2,3)24(4,5)32-25/h6-13,16,29H,14-15H2,1-5H3,(H,26,30).
What are the key properties of 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide?
1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide has a molecular weight of 435.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 123850291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).