N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide

C22H15F3N2O2 — CID 171514619

IUPACN-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(-c1ccco1)cn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F3N2O2/c1-2-21(28)26-15-7-10-19-17(12-15)18(20-4-3-11-29-20)13-27(19)16-8-5-14(6-9-16)22(23,24)25/h2-13H,1H2,(H,26,28)
InChIKeyBXCVJTJRFYLUOR-UHFFFAOYSA-N
MW396.37 g/mol
LogP6.03
Rot. Bonds4

About N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide

N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide (PubChem CID 171514619) has the molecular formula C22H15F3N2O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
PubChem CID171514619
Molecular FormulaC22H15F3N2O2
Molecular Weight396.37 g/mol
Exact Mass396.11
IUPAC NameN-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(-c1ccco1)cn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H15F3N2O2/c1-2-21(28)26-15-7-10-19-17(12-15)18(20-4-3-11-29-20)13-27(19)16-8-5-14(6-9-16)22(23,24)25/h2-13H,1H2,(H,26,28)
InChIKeyBXCVJTJRFYLUOR-UHFFFAOYSA-N
XLogP6.03
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
The IUPAC name of N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide (CID 171514619) is N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(-c1ccco1)cn2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
The InChIKey is BXCVJTJRFYLUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2/c1-2-21(28)26-15-7-10-19-17(12-15)18(20-4-3-11-29-20)13-27(19)16-8-5-14(6-9-16)22(23,24)25/h2-13H,1H2,(H,26,28).
What are the key properties of N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide has a molecular weight of 396.37 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 171514619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).