4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide

C22H32BrN3O3 — CID 123979565

IUPAC4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide
SMILESO=C(NCC1CCCCCC1)c1nn(CCCCOCCO)c2cccc(Br)c12
InChIInChI=1S/C22H32BrN3O3/c23-18-10-7-11-19-20(18)21(25-26(19)12-5-6-14-29-15-13-27)22(28)24-16-17-8-3-1-2-4-9-17/h7,10-11,17,27H,1-6,8-9,12-16H2,(H,24,28)
InChIKeyBVIKLPRSGDBIQL-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.29
Rot. Bonds10

About 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide

4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide (PubChem CID 123979565) has the molecular formula C22H32BrN3O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide
PubChem CID123979565
Molecular FormulaC22H32BrN3O3
Molecular Weight466.42 g/mol
Exact Mass465.16
IUPAC Name4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide
SMILESO=C(NCC1CCCCCC1)c1nn(CCCCOCCO)c2cccc(Br)c12
InChIInChI=1S/C22H32BrN3O3/c23-18-10-7-11-19-20(18)21(25-26(19)12-5-6-14-29-15-13-27)22(28)24-16-17-8-3-1-2-4-9-17/h7,10-11,17,27H,1-6,8-9,12-16H2,(H,24,28)
InChIKeyBVIKLPRSGDBIQL-UHFFFAOYSA-N
XLogP4.29
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide (CID 123979565) is 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide is O=C(NCC1CCCCCC1)c1nn(CCCCOCCO)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide?
The InChIKey is BVIKLPRSGDBIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN3O3/c23-18-10-7-11-19-20(18)21(25-26(19)12-5-6-14-29-15-13-27)22(28)24-16-17-8-3-1-2-4-9-17/h7,10-11,17,27H,1-6,8-9,12-16H2,(H,24,28).
What are the key properties of 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide?
4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide has a molecular weight of 466.42 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide is sourced from PubChem (CID 123979565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).