tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate

C32H34FN7O3 — CID 155796316

IUPACtert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C32H34FN7O3/c1-20-24(25-16-22(33)8-11-26(25)36-20)17-29(41)39-15-14-38(31(42)43-32(2,3)4)19-28(39)30-34-18-27(37-30)21-6-9-23(10-7-21)40-13-5-12-35-40/h5-13,16,18,28,36H,14-15,17,19H2,1-4H3,(H,34,37)
InChIKeyQHIDWRIOLZXJFA-UHFFFAOYSA-N
MW583.67 g/mol
LogP5.55
Rot. Bonds5

About tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 155796316) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
PubChem CID155796316
Molecular FormulaC32H34FN7O3
Molecular Weight583.67 g/mol
Exact Mass583.27
IUPAC Nametert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C32H34FN7O3/c1-20-24(25-16-22(33)8-11-26(25)36-20)17-29(41)39-15-14-38(31(42)43-32(2,3)4)19-28(39)30-34-18-27(37-30)21-6-9-23(10-7-21)40-13-5-12-35-40/h5-13,16,18,28,36H,14-15,17,19H2,1-4H3,(H,34,37)
InChIKeyQHIDWRIOLZXJFA-UHFFFAOYSA-N
XLogP5.55
TPSA112.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 118722937

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate (CID 155796316) is tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1.
What is the InChIKey of tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is QHIDWRIOLZXJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-20-24(25-16-22(33)8-11-26(25)36-20)17-29(41)39-15-14-38(31(42)43-32(2,3)4)19-28(39)30-34-18-27(37-30)21-6-9-23(10-7-21)40-13-5-12-35-40/h5-13,16,18,28,36H,14-15,17,19H2,1-4H3,(H,34,37).
What are the key properties of tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 583.67 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155796316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).