1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole

C23H29IN4 — CID 158986215

IUPAC1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole
SMILESCC(C)c1ccc2c(c1)c(I)nn2C.Cc1nn(C)c2ccc(C(C)C)cc12
InChIInChI=1S/C12H16N2.C11H13IN2/c1-8(2)10-5-6-12-11(7-10)9(3)13-14(12)4;1-7(2)8-4-5-10-9(6-8)11(12)13-14(10)3/h5-8H,1-4H3;4-7H,1-3H3
InChIKeyJPPFPWSDRSKXSF-UHFFFAOYSA-N
MW488.42 g/mol
LogP6.31
Rot. Bonds2

About 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole

1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole (PubChem CID 158986215) has the molecular formula C23H29IN4 and a molecular weight of 488.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole.

Molecular Properties

Compound Name1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole
PubChem CID158986215
Molecular FormulaC23H29IN4
Molecular Weight488.42 g/mol
Exact Mass488.14
IUPAC Name1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole
SMILESCC(C)c1ccc2c(c1)c(I)nn2C.Cc1nn(C)c2ccc(C(C)C)cc12
InChIInChI=1S/C12H16N2.C11H13IN2/c1-8(2)10-5-6-12-11(7-10)9(3)13-14(12)4;1-7(2)8-4-5-10-9(6-8)11(12)13-14(10)3/h5-8H,1-4H3;4-7H,1-3H3
InChIKeyJPPFPWSDRSKXSF-UHFFFAOYSA-N
XLogP6.31
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-5-propan-2-ylindazole-1-carboxylic acid
CID 90786084
5-cyclopropyl-3-iodo-1-methylindazole
CID 118990677
(1,3-dimethylindazol-5-yl)-trimethyl-λ4-sulfane
CID 123597078
5-isocyano-1,3-dimethylindazole
CID 58847572
5-(difluoromethoxy)-3-iodo-1-methylindazole
CID 71279544
3-iodo-1-methylindazol-6-ol
CID 136948963
3-iodo-1,6-dimethylpyrazolo[4,3-c]pyridine
CID 154729598
6-fluoro-1,3-dimethylindazole
CID 59514053
N'-hydroxy-1,3-dimethylindazole-5-carboximidamide
CID 134478014
6-bromo-1,3-dimethylindazole;ethane
CID 145062136
6-(2,2-dimethylpropyl)-1,3-dimethylindazole
CID 166958458
3-methyl-1,5-di(propan-2-yl)indole
CID 176559687

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole?
The IUPAC name of 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole (CID 158986215) is 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole.
What is the SMILES notation for 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole?
The canonical SMILES for 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole is CC(C)c1ccc2c(c1)c(I)nn2C.Cc1nn(C)c2ccc(C(C)C)cc12.
What is the InChIKey of 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole?
The InChIKey is JPPFPWSDRSKXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C11H13IN2/c1-8(2)10-5-6-12-11(7-10)9(3)13-14(12)4;1-7(2)8-4-5-10-9(6-8)11(12)13-14(10)3/h5-8H,1-4H3;4-7H,1-3H3.
What are the key properties of 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole?
1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole has a molecular weight of 488.42 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propan-2-ylindazole;3-iodo-1-methyl-5-propan-2-ylindazole is sourced from PubChem (CID 158986215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).