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

C33H35FN6O4 — CID 135151577

IUPACtert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
InChIInChI=1S/C33H35FN6O4/c1-19-22(23-15-21(34)10-11-26(23)36-19)16-29(41)40-13-12-39(32(42)44-33(2,3)4)18-28(40)30-35-17-27(37-30)24-14-20-8-6-7-9-25(20)38-31(24)43-5/h6-11,14-15,17,28,36H,12-13,16,18H2,1-5H3,(H,35,37)
InChIKeyMTEGVBYXIKRRFP-UHFFFAOYSA-N
MW598.68 g/mol
LogP5.93
Rot. Bonds5

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

tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 135151577) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-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-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate
PubChem CID135151577
Molecular FormulaC33H35FN6O4
Molecular Weight598.68 g/mol
Exact Mass598.27
IUPAC Nametert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
InChIInChI=1S/C33H35FN6O4/c1-19-22(23-15-21(34)10-11-26(23)36-19)16-29(41)40-13-12-39(32(42)44-33(2,3)4)18-28(40)30-35-17-27(37-30)24-14-20-8-6-7-9-25(20)38-31(24)43-5/h6-11,14-15,17,28,36H,12-13,16,18H2,1-5H3,(H,35,37)
InChIKeyMTEGVBYXIKRRFP-UHFFFAOYSA-N
XLogP5.93
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-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-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate (CID 135151577) is tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-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-(2-methoxyquinolin-3-yl)-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-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate is COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.
What is the InChIKey of tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is MTEGVBYXIKRRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-19-22(23-15-21(34)10-11-26(23)36-19)16-29(41)40-13-12-39(32(42)44-33(2,3)4)18-28(40)30-35-17-27(37-30)24-14-20-8-6-7-9-25(20)38-31(24)43-5/h6-11,14-15,17,28,36H,12-13,16,18H2,1-5H3,(H,35,37).
What are the key properties of tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 598.68 g/mol, XLogP of 5.93, 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-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135151577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).