N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine

C22H25N3O — CID 158690966

IUPACN-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine
SMILESC#Cc1ccc(COc2ccc3n[nH]c(CN(C)CCCC)c3c2)cc1
InChIInChI=1S/C22H25N3O/c1-4-6-13-25(3)15-22-20-14-19(11-12-21(20)23-24-22)26-16-18-9-7-17(5-2)8-10-18/h2,7-12,14H,4,6,13,15-16H2,1,3H3,(H,23,24)
InChIKeyIMNDYRRSKSXNJH-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.36
Rot. Bonds8

About N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine

N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine (PubChem CID 158690966) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine
PubChem CID158690966
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC NameN-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine
SMILESC#Cc1ccc(COc2ccc3n[nH]c(CN(C)CCCC)c3c2)cc1
InChIInChI=1S/C22H25N3O/c1-4-6-13-25(3)15-22-20-14-19(11-12-21(20)23-24-22)26-16-18-9-7-17(5-2)8-10-18/h2,7-12,14H,4,6,13,15-16H2,1,3H3,(H,23,24)
InChIKeyIMNDYRRSKSXNJH-UHFFFAOYSA-N
XLogP4.36
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine (CID 158690966) is N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine is C#Cc1ccc(COc2ccc3n[nH]c(CN(C)CCCC)c3c2)cc1.
What is the InChIKey of N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is IMNDYRRSKSXNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-4-6-13-25(3)15-22-20-14-19(11-12-21(20)23-24-22)26-16-18-9-7-17(5-2)8-10-18/h2,7-12,14H,4,6,13,15-16H2,1,3H3,(H,23,24).
What are the key properties of N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine?
N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 347.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 158690966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).