N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide

C22H22F3N3O — CID 170159380

IUPACN',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide
SMILESCC=CC(=O)N(c1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C22H22F3N3O/c1-4-7-21(29)28(26(2)3)20-11-6-10-19-18(20)12-13-27(19)15-16-8-5-9-17(14-16)22(23,24)25/h4-14H,15H2,1-3H3
InChIKeyCKWMRGUPKBIZDD-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.09
Rot. Bonds5

About N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide

N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide (PubChem CID 170159380) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide.

Molecular Properties

Compound NameN',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide
PubChem CID170159380
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC NameN',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide
SMILESCC=CC(=O)N(c1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C22H22F3N3O/c1-4-7-21(29)28(26(2)3)20-11-6-10-19-18(20)12-13-27(19)15-16-8-5-9-17(14-16)22(23,24)25/h4-14H,15H2,1-3H3
InChIKeyCKWMRGUPKBIZDD-UHFFFAOYSA-N
XLogP5.09
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide?
The IUPAC name of N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide (CID 170159380) is N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide.
What is the SMILES notation for N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide?
The canonical SMILES for N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide is CC=CC(=O)N(c1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1)N(C)C.
What is the InChIKey of N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide?
The InChIKey is CKWMRGUPKBIZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-4-7-21(29)28(26(2)3)20-11-6-10-19-18(20)12-13-27(19)15-16-8-5-9-17(14-16)22(23,24)25/h4-14H,15H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide?
N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide has a molecular weight of 401.43 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]but-2-enehydrazide is sourced from PubChem (CID 170159380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).