2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium

C30H39FN5O3S+ — CID 149465495

IUPAC2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium
SMILESCc1cc(CC(NC(=O)OC(C)(C)C)c2nccn2Cc2ccc(F)cc2)cc2cn(COCC[S+](C)C)nc12
InChIInChI=1S/C30H38FN5O3S/c1-21-15-23(16-24-19-36(34-27(21)24)20-38-13-14-40(5)6)17-26(33-29(37)39-30(2,3)4)28-32-11-12-35(28)18-22-7-9-25(31)10-8-22/h7-12,15-16,19,26H,13-14,17-18,20H2,1-6H3/p+1
InChIKeyZAIKVTKRHNMVFS-UHFFFAOYSA-O
MW568.74 g/mol
LogP5.39
Rot. Bonds11

About 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium

2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium (PubChem CID 149465495) has the molecular formula C30H39FN5O3S+ and a molecular weight of 568.74 g/mol. Its IUPAC name is 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium
PubChem CID149465495
Molecular FormulaC30H39FN5O3S+
Molecular Weight568.74 g/mol
Exact Mass568.28
IUPAC Name2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium
SMILESCc1cc(CC(NC(=O)OC(C)(C)C)c2nccn2Cc2ccc(F)cc2)cc2cn(COCC[S+](C)C)nc12
InChIInChI=1S/C30H38FN5O3S/c1-21-15-23(16-24-19-36(34-27(21)24)20-38-13-14-40(5)6)17-26(33-29(37)39-30(2,3)4)28-32-11-12-35(28)18-22-7-9-25(31)10-8-22/h7-12,15-16,19,26H,13-14,17-18,20H2,1-6H3/p+1
InChIKeyZAIKVTKRHNMVFS-UHFFFAOYSA-O
XLogP5.39
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium?
The IUPAC name of 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium (CID 149465495) is 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium is Cc1cc(CC(NC(=O)OC(C)(C)C)c2nccn2Cc2ccc(F)cc2)cc2cn(COCC[S+](C)C)nc12.
What is the InChIKey of 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium?
The InChIKey is ZAIKVTKRHNMVFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38FN5O3S/c1-21-15-23(16-24-19-36(34-27(21)24)20-38-13-14-40(5)6)17-26(33-29(37)39-30(2,3)4)28-32-11-12-35(28)18-22-7-9-25(31)10-8-22/h7-12,15-16,19,26H,13-14,17-18,20H2,1-6H3/p+1.
What are the key properties of 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium?
2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium has a molecular weight of 568.74 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-methylindazol-2-yl]methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 149465495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).