1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one

C43H41BrN6O2 — CID 123243885

IUPAC1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one
SMILESBrc1ccc2c(cnn2Cc2ccccc2)c1.CC(=O)C(C)c1ccc2[nH]ncc2c1.CC(=O)C(C)c1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/C18H18N2O.C14H11BrN2.C11H12N2O/c1-13(14(2)21)16-8-9-18-17(10-16)11-19-20(18)12-15-6-4-3-5-7-15;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11;1-7(8(2)14)9-3-4-11-10(5-9)6-12-13-11/h3-11,13H,12H2,1-2H3;1-9H,10H2;3-7H,1-2H3,(H,12,13)
InChIKeyOQTNBTRICHVWIF-UHFFFAOYSA-N
MW753.75 g/mol
LogP9.88
Rot. Bonds8

About 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one

1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one (PubChem CID 123243885) has the molecular formula C43H41BrN6O2 and a molecular weight of 753.75 g/mol. Its IUPAC name is 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one.

Molecular Properties

Compound Name1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one
PubChem CID123243885
Molecular FormulaC43H41BrN6O2
Molecular Weight753.75 g/mol
Exact Mass752.25
IUPAC Name1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one
SMILESBrc1ccc2c(cnn2Cc2ccccc2)c1.CC(=O)C(C)c1ccc2[nH]ncc2c1.CC(=O)C(C)c1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/C18H18N2O.C14H11BrN2.C11H12N2O/c1-13(14(2)21)16-8-9-18-17(10-16)11-19-20(18)12-15-6-4-3-5-7-15;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11;1-7(8(2)14)9-3-4-11-10(5-9)6-12-13-11/h3-11,13H,12H2,1-2H3;1-9H,10H2;3-7H,1-2H3,(H,12,13)
InChIKeyOQTNBTRICHVWIF-UHFFFAOYSA-N
XLogP9.88
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.75
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-bromo-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-(1H-indazol-5-yl)ethanone
CID 159173384
1-[2-bromo-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyridin-6-yl]-2-(1H-indazol-5-yl)ethanone
CID 160165613
4-bromo-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]aniline;5-bromo-2-(2,6-difluorophenyl)-1H-indole;(4-bromophenyl)hydrazine;1-(2,6-difluorophenyl)ethanone;2-(2,6-difluorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
CID 172954773
(1-Benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone
CID 118960256
[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone
CID 118974282
4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
CID 157206546
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde
CID 157341033
5-bromo-N-phenyl-1H-indazole-7-carboxamide;N-phenyl-5-pyridin-3-yl-1H-indazole-7-carboxamide
CID 157394753
5-Bromo-1-methylindazole;1-(1-methylindazol-5-yl)ethanone
CID 157692745
5-bromo-1H-indazole;5-bromo-1-propan-2-ylindazole;1-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158600809
1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride
CID 159363113
5-bromo-2H-indazole-3-carbaldehyde;5-bromo-1H-indole;5-bromo-1-tritylindazole-3-carbaldehyde
CID 161192047

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one?
The IUPAC name of 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one (CID 123243885) is 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one.
What is the SMILES notation for 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one?
The canonical SMILES for 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one is Brc1ccc2c(cnn2Cc2ccccc2)c1.CC(=O)C(C)c1ccc2[nH]ncc2c1.CC(=O)C(C)c1ccc2c(cnn2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one?
The InChIKey is OQTNBTRICHVWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O.C14H11BrN2.C11H12N2O/c1-13(14(2)21)16-8-9-18-17(10-16)11-19-20(18)12-15-6-4-3-5-7-15;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11;1-7(8(2)14)9-3-4-11-10(5-9)6-12-13-11/h3-11,13H,12H2,1-2H3;1-9H,10H2;3-7H,1-2H3,(H,12,13).
What are the key properties of 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one?
1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one has a molecular weight of 753.75 g/mol, XLogP of 9.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one is sourced from PubChem (CID 123243885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).