1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate

C29H31F3N4O4 — CID 67268214

IUPAC1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cn(C)c2ccccc12)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H30N4O2.C2HF3O2/c1-19(32)11-5-3-8-15-23(26-28-17-24(29-26)20-12-6-4-7-13-20)30-27(33)22-18-31(2)25-16-10-9-14-21(22)25;3-2(4,5)1(6)7/h4,6-7,9-10,12-14,16-18,23H,3,5,8,11,15H2,1-2H3,(H,28,29)(H,30,33);(H,6,7)/t23-;/m0./s1
InChIKeyJBKZUHCPGNVCBF-BQAIUKQQSA-N
MW556.59 g/mol
LogP4.30
Rot. Bonds10

About 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate

1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 67268214) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID67268214
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cn(C)c2ccccc12)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H30N4O2.C2HF3O2/c1-19(32)11-5-3-8-15-23(26-28-17-24(29-26)20-12-6-4-7-13-20)30-27(33)22-18-31(2)25-16-10-9-14-21(22)25;3-2(4,5)1(6)7/h4,6-7,9-10,12-14,16-18,23H,3,5,8,11,15H2,1-2H3,(H,28,29)(H,30,33);(H,6,7)/t23-;/m0./s1
InChIKeyJBKZUHCPGNVCBF-BQAIUKQQSA-N
XLogP4.30
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate (CID 67268214) is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NC(=O)c1cn(C)c2ccccc12)c1[nH]c(-c2ccccc2)c[nH+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is JBKZUHCPGNVCBF-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H30N4O2.C2HF3O2/c1-19(32)11-5-3-8-15-23(26-28-17-24(29-26)20-12-6-4-7-13-20)30-27(33)22-18-31(2)25-16-10-9-14-21(22)25;3-2(4,5)1(6)7/h4,6-7,9-10,12-14,16-18,23H,3,5,8,11,15H2,1-2H3,(H,28,29)(H,30,33);(H,6,7)/t23-;/m0./s1.
What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate?
1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 556.59 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-3-ium-2-yl)octyl]indole-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67268214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).