3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole

C21H24I2N4 — CID 159460591

IUPAC3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole
SMILESCC(C)c1ccc2c(c1)c(I)nn2C.CC(C)c1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C11H13IN2.C10H11IN2/c1-7(2)8-4-5-10-9(6-8)11(12)13-14(10)3;1-6(2)7-3-4-9-8(5-7)10(11)13-12-9/h4-7H,1-3H3;3-6H,1-2H3,(H,12,13)
InChIKeyLUNUGAOWNGPAGB-UHFFFAOYSA-N
MW586.26 g/mol
LogP6.59
Rot. Bonds2

About 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole

3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole (PubChem CID 159460591) has the molecular formula C21H24I2N4 and a molecular weight of 586.26 g/mol. Its IUPAC name is 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole.

Molecular Properties

Compound Name3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole
PubChem CID159460591
Molecular FormulaC21H24I2N4
Molecular Weight586.26 g/mol
Exact Mass586.01
IUPAC Name3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole
SMILESCC(C)c1ccc2c(c1)c(I)nn2C.CC(C)c1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C11H13IN2.C10H11IN2/c1-7(2)8-4-5-10-9(6-8)11(12)13-14(10)3;1-6(2)7-3-4-9-8(5-7)10(11)13-12-9/h4-7H,1-3H3;3-6H,1-2H3,(H,12,13)
InChIKeyLUNUGAOWNGPAGB-UHFFFAOYSA-N
XLogP6.59
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.26
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-Benzyl-1h-1,2,3-triazol-4-yl)-1h-indazole
CID 25165861
5-(1-(3-methylbenzyl)-1H-1,2,3-triazol-4-yl)-1H-indazole
CID 25166053
2-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyridin-4-amine
CID 118959991
3-(5-methyl-1H-indol-2-yl)-1H-indazole
CID 135494486
3-(1h-Indol-2-yl)-5-methyl-1h-indazole
CID 135537103
3-(1H-indazol-1-yl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}propan-1-amine
CID 16187526
3-(1-methylpyrazol-4-yl)-5-phenyl-1H-indazole
CID 164620370
5-(1-benzyltriazol-4-yl)-3-phenyl-1H-indazole
CID 25164272
5-(1-benzyl-5-cyclopropyltriazol-4-yl)-1H-indazole
CID 25164882
5-(1-benzyl-5-phenyltriazol-4-yl)-1H-indazole
CID 25165084
5-(1-Benzyl-5-cyclopropyl-1h-1,2,3-triazol-4-yl)-1h-indazol-3-amine
CID 25165086
5-[1-[(2,4-dimethylphenyl)methyl]triazol-4-yl]-1H-indazole
CID 25166655

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole?
The IUPAC name of 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole (CID 159460591) is 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole.
What is the SMILES notation for 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole?
The canonical SMILES for 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole is CC(C)c1ccc2c(c1)c(I)nn2C.CC(C)c1ccc2n[nH]c(I)c2c1.
What is the InChIKey of 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole?
The InChIKey is LUNUGAOWNGPAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2.C10H11IN2/c1-7(2)8-4-5-10-9(6-8)11(12)13-14(10)3;1-6(2)7-3-4-9-8(5-7)10(11)13-12-9/h4-7H,1-3H3;3-6H,1-2H3,(H,12,13).
What are the key properties of 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole?
3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole has a molecular weight of 586.26 g/mol, XLogP of 6.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methyl-5-propan-2-ylindazole;3-iodo-5-propan-2-yl-2H-indazole is sourced from PubChem (CID 159460591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).