3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine

C58H84N10OS — CID 158452445

IUPAC3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)c1c[nH]c2ncccc12.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1cnc[nH]1.Cc1[nH]c2ccccc2c1C(C)C.Cc1nc(C)c(C(C)C)s1.Cc1noc(C)c1C(C)C
InChIInChI=1S/C12H15N.C10H12N2.C8H13NO.C8H13NS.C8H11N.2C6H10N2/c1-8(2)12-9(3)13-11-7-5-4-6-10(11)12;1-7(2)9-6-12-10-8(9)4-3-5-11-10;1-5(2)8-6(3)9-10-7(8)4;1-5(2)8-6(3)9-7(4)10-8;1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6/h4-8,13H,1-3H3;3-7H,1-2H3,(H,11,12);2*5H,1-4H3;3-7H,1-2H3;2*3-5H,1-2H3,(H,7,8)
InChIKeyHEDXLKBLLOPUCT-UHFFFAOYSA-N
MW969.45 g/mol
LogP16.86
Rot. Bonds7

About 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine

3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158452445) has the molecular formula C58H84N10OS and a molecular weight of 969.45 g/mol. Its IUPAC name is 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID158452445
Molecular FormulaC58H84N10OS
Molecular Weight969.45 g/mol
Exact Mass968.66
IUPAC Name3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)c1c[nH]c2ncccc12.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1cnc[nH]1.Cc1[nH]c2ccccc2c1C(C)C.Cc1nc(C)c(C(C)C)s1.Cc1noc(C)c1C(C)C
InChIInChI=1S/C12H15N.C10H12N2.C8H13NO.C8H13NS.C8H11N.2C6H10N2/c1-8(2)12-9(3)13-11-7-5-4-6-10(11)12;1-7(2)9-6-12-10-8(9)4-3-5-11-10;1-5(2)8-6(3)9-10-7(8)4;1-5(2)8-6(3)9-7(4)10-8;1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6/h4-8,13H,1-3H3;3-7H,1-2H3,(H,11,12);2*5H,1-4H3;3-7H,1-2H3;2*3-5H,1-2H3,(H,7,8)
InChIKeyHEDXLKBLLOPUCT-UHFFFAOYSA-N
XLogP16.86
TPSA153.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.45
LogP ≤ 516.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine (CID 158452445) is 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine is CC(C)c1c[nH]c2ncccc12.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1cnc[nH]1.Cc1[nH]c2ccccc2c1C(C)C.Cc1nc(C)c(C(C)C)s1.Cc1noc(C)c1C(C)C.
What is the InChIKey of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HEDXLKBLLOPUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C10H12N2.C8H13NO.C8H13NS.C8H11N.2C6H10N2/c1-8(2)12-9(3)13-11-7-5-4-6-10(11)12;1-7(2)9-6-12-10-8(9)4-3-5-11-10;1-5(2)8-6(3)9-10-7(8)4;1-5(2)8-6(3)9-7(4)10-8;1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6/h4-8,13H,1-3H3;3-7H,1-2H3,(H,11,12);2*5H,1-4H3;3-7H,1-2H3;2*3-5H,1-2H3,(H,7,8).
What are the key properties of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine?
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 969.45 g/mol, XLogP of 16.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;2-methyl-3-propan-2-yl-1H-indole;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158452445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).