3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole

C32H29IN4O — CID 123673338

IUPAC3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole
SMILESCC(=O)C(C)c1ccc2cnn(Cc3ccccc3)c2c1.Ic1ccc2cnn(Cc3ccccc3)c2c1
InChIInChI=1S/C18H18N2O.C14H11IN2/c1-13(14(2)21)16-8-9-17-11-19-20(18(17)10-16)12-15-6-4-3-5-7-15;15-13-7-6-12-9-16-17(14(12)8-13)10-11-4-2-1-3-5-11/h3-11,13H,12H2,1-2H3;1-9H,10H2
InChIKeyBWLRAPPKWDTZHM-UHFFFAOYSA-N
MW612.52 g/mol
LogP7.47
Rot. Bonds6

About 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole

3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole (PubChem CID 123673338) has the molecular formula C32H29IN4O and a molecular weight of 612.52 g/mol. Its IUPAC name is 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole.

Molecular Properties

Compound Name3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole
PubChem CID123673338
Molecular FormulaC32H29IN4O
Molecular Weight612.52 g/mol
Exact Mass612.14
IUPAC Name3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole
SMILESCC(=O)C(C)c1ccc2cnn(Cc3ccccc3)c2c1.Ic1ccc2cnn(Cc3ccccc3)c2c1
InChIInChI=1S/C18H18N2O.C14H11IN2/c1-13(14(2)21)16-8-9-17-11-19-20(18(17)10-16)12-15-6-4-3-5-7-15;15-13-7-6-12-9-16-17(14(12)8-13)10-11-4-2-1-3-5-11/h3-11,13H,12H2,1-2H3;1-9H,10H2
InChIKeyBWLRAPPKWDTZHM-UHFFFAOYSA-N
XLogP7.47
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.52
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-(1-methyl-6-(1-methyl-1H-pyrazol-5-yl)-1H-indazol-3-yl)-3-phenylpropanamide
CID 126601377
2-Butanone, 3-(p-(2H-indazol-2-yl)phenyl)-
CID 54729
Carbanthrene Red G 2B
CID 20178
(2R)-2-(1-ethyl-4-fluoroindazol-6-yl)-1,2-diphenylethanone
CID 162405258
(1R,2S)-1'-benzyl-2-(1-benzyl-1H-indazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indolin]-2'-one
CID 58486133
1'-Benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
CID 66734045
(1R)-1'-benzyl-2-(1-benzylindazol-6-yl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
CID 89965917
1-fluoro-5-[4-(1-methylindazol-5-yl)phenyl]-3H-indol-2-one
CID 117764766
1-benzyl-3-[2-(1-benzylindazol-6-yl)-1-methylcyclopropyl]-5-fluoro-3H-indol-2-one
CID 123783824
2-(1-Benzylindazol-6-yl)-1'-(cyclohexa-1,5-dien-3-yn-1-ylmethyl)-5'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
CID 123882587
trans-(1R,2R)-N-benzyl-2-(1-benzylindazol-6-yl)-N-(4-fluoro-2-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 130306928
1-[1-(Difluoromethyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-methylpropan-1-one
CID 137413486

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole?
The IUPAC name of 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole (CID 123673338) is 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole.
What is the SMILES notation for 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole?
The canonical SMILES for 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole is CC(=O)C(C)c1ccc2cnn(Cc3ccccc3)c2c1.Ic1ccc2cnn(Cc3ccccc3)c2c1.
What is the InChIKey of 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole?
The InChIKey is BWLRAPPKWDTZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O.C14H11IN2/c1-13(14(2)21)16-8-9-17-11-19-20(18(17)10-16)12-15-6-4-3-5-7-15;15-13-7-6-12-9-16-17(14(12)8-13)10-11-4-2-1-3-5-11/h3-11,13H,12H2,1-2H3;1-9H,10H2.
What are the key properties of 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole?
3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole has a molecular weight of 612.52 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindazol-6-yl)butan-2-one;1-benzyl-6-iodoindazole is sourced from PubChem (CID 123673338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).