N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide

C19H18BrN3O2 — CID 22510176

IUPACN-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide
SMILESCc1ccc2c(cnn2C(=O)CCC(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrN3O2/c1-13-5-6-17-15(9-13)12-22-23(17)19(25)8-7-18(24)21-11-14-3-2-4-16(20)10-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,24)
InChIKeyJAOKSWJGXJBQDH-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.84
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide

N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide (PubChem CID 22510176) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide
PubChem CID22510176
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC NameN-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide
SMILESCc1ccc2c(cnn2C(=O)CCC(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrN3O2/c1-13-5-6-17-15(9-13)12-22-23(17)19(25)8-7-18(24)21-11-14-3-2-4-16(20)10-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,24)
InChIKeyJAOKSWJGXJBQDH-UHFFFAOYSA-N
XLogP3.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indazol-1-yl)-N-mesitylacetamide
CID 20885360
N-[[1-(4-methylphenyl)indazol-5-yl]methyl]-2-propylpentanamide
CID 45269261
N-cyclohexyl-4-(4-methyl-1H-indazol-1-yl)-4-oxobutanamide
CID 20885377
4-(5-Methyl-1H-indazol-1-YL)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 22510125
N-cyclopentyl-4-(5-methylindazol-1-yl)-4-oxobutanamide
CID 22510145
N-[(2-Chlorophenyl)methyl]-4-(5-methyl-1H-indazol-1-YL)-4-oxobutanamide
CID 22510178
N-[(3-Chlorophenyl)methyl]-4-(5-methyl-1H-indazol-1-YL)-4-oxobutanamide
CID 22510182
4-(3-methylindazol-1-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22510249
N-[(4-Fluorophenyl)methyl]-5-(5-methyl-1H-indazol-1-YL)-5-oxopentanamide
CID 22510264
N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]-2-propylpentanamide
CID 45267515
N-[[1-(3-methylphenyl)indazol-5-yl]methyl]-2-propylpentanamide
CID 45267528
N-[[1-(2-methylphenyl)indazol-5-yl]methyl]-2-propylpentanamide
CID 45268408

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide (CID 22510176) is N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide is Cc1ccc2c(cnn2C(=O)CCC(=O)NCc2cccc(Br)c2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide?
The InChIKey is JAOKSWJGXJBQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-13-5-6-17-15(9-13)12-22-23(17)19(25)8-7-18(24)21-11-14-3-2-4-16(20)10-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,24).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide?
N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide has a molecular weight of 400.28 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(5-methylindazol-1-yl)-4-oxobutanamide is sourced from PubChem (CID 22510176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).