N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide

C22H22F3N3O — CID 163372536

IUPACN'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)n2ccc3cc(C(F)(F)F)ccc32)cc1C
InChIInChI=1S/C22H22F3N3O/c1-5-27(4)13-26-19-11-14(2)18(10-15(19)3)21(29)28-9-8-16-12-17(22(23,24)25)6-7-20(16)28/h6-13H,5H2,1-4H3/b26-13+
InChIKeyQLHKDGOLPAVSDD-LGJNPRDNSA-N
MW401.43 g/mol
LogP5.58
Rot. Bonds4

About N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 163372536) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID163372536
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC NameN'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)n2ccc3cc(C(F)(F)F)ccc32)cc1C
InChIInChI=1S/C22H22F3N3O/c1-5-27(4)13-26-19-11-14(2)18(10-15(19)3)21(29)28-9-8-16-12-17(22(23,24)25)6-7-20(16)28/h6-13H,5H2,1-4H3/b26-13+
InChIKeyQLHKDGOLPAVSDD-LGJNPRDNSA-N
XLogP5.58
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide (CID 163372536) is N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(C(=O)n2ccc3cc(C(F)(F)F)ccc32)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is QLHKDGOLPAVSDD-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-5-27(4)13-26-19-11-14(2)18(10-15(19)3)21(29)28-9-8-16-12-17(22(23,24)25)6-7-20(16)28/h6-13H,5H2,1-4H3/b26-13+.
What are the key properties of N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 401.43 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[5-(trifluoromethyl)indole-1-carbonyl]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 163372536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).