N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide

C19H15F3N2O — CID 156881407

IUPACN-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide
SMILESC=CCC(=O)Nc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H15F3N2O/c1-2-3-18(25)23-15-6-9-17-13(12-15)10-11-24(17)16-7-4-14(5-8-16)19(20,21)22/h2,4-12H,1,3H2,(H,23,25)
InChIKeyZZKXXHZPNRBZLI-UHFFFAOYSA-N
MW344.34 g/mol
LogP5.16
Rot. Bonds4

About N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide

N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide (PubChem CID 156881407) has the molecular formula C19H15F3N2O and a molecular weight of 344.34 g/mol. Its IUPAC name is N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide.

Molecular Properties

Compound NameN-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide
PubChem CID156881407
Molecular FormulaC19H15F3N2O
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC NameN-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide
SMILESC=CCC(=O)Nc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H15F3N2O/c1-2-3-18(25)23-15-6-9-17-13(12-15)10-11-24(17)16-7-4-14(5-8-16)19(20,21)22/h2,4-12H,1,3H2,(H,23,25)
InChIKeyZZKXXHZPNRBZLI-UHFFFAOYSA-N
XLogP5.16
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.34
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)indol-5-yl]prop-2-enamide
CID 156881349
N-[6-(trifluoromethyl)naphthalen-2-yl]propanamide
CID 54419998
N-[1-[4-(trifluoromethyl)phenyl]indazol-6-yl]prop-2-enamide
CID 169173148
N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-2,2-dimethylpropanamide
CID 23154976
(2S)-2-amino-N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indol-5-yl]-3-methylbutanamide
CID 143092998
4-(but-3-enoylamino)-2-fluorobenzoic acid
CID 107792832
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
tert-butyl N-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-hydroxyamino]phenyl]indol-5-yl]carbamate
CID 59725979
N-[[1-[4-(trifluoromethyl)phenyl]indol-2-yl]methyl]prop-2-enamide
CID 168830334
5-(but-3-enoylamino)-2-hydroxybenzoic acid
CID 62685346
4-(5-fluoroindol-1-yl)benzoic acid
CID 56689281

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide?
The IUPAC name of N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide (CID 156881407) is N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide.
What is the SMILES notation for N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide?
The canonical SMILES for N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide is C=CCC(=O)Nc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide?
The InChIKey is ZZKXXHZPNRBZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O/c1-2-3-18(25)23-15-6-9-17-13(12-15)10-11-24(17)16-7-4-14(5-8-16)19(20,21)22/h2,4-12H,1,3H2,(H,23,25).
What are the key properties of N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide?
N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide has a molecular weight of 344.34 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(trifluoromethyl)phenyl]indol-5-yl]but-3-enamide is sourced from PubChem (CID 156881407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).