N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide

C26H23F3N4O3 — CID 155564952

IUPACN-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIInChI=1S/C26H23F3N4O3/c1-3-21(34)30-11-6-12-33(2)15-9-10-19(26(27,28)29)17(13-15)22-23(25(36)32-24(22)35)18-14-31-20-8-5-4-7-16(18)20/h3-5,7-10,13-14,31H,1,6,11-12H2,2H3,(H,30,34)(H,32,35,36)
InChIKeyUPHRBAHFADHFKZ-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.88
Rot. Bonds8

About N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide

N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide (PubChem CID 155564952) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide
PubChem CID155564952
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC NameN-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIInChI=1S/C26H23F3N4O3/c1-3-21(34)30-11-6-12-33(2)15-9-10-19(26(27,28)29)17(13-15)22-23(25(36)32-24(22)35)18-14-31-20-8-5-4-7-16(18)20/h3-5,7-10,13-14,31H,1,6,11-12H2,2H3,(H,30,34)(H,32,35,36)
InChIKeyUPHRBAHFADHFKZ-UHFFFAOYSA-N
XLogP3.88
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide (CID 155564952) is N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide is C=CC(=O)NCCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1.
What is the InChIKey of N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide?
The InChIKey is UPHRBAHFADHFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-3-21(34)30-11-6-12-33(2)15-9-10-19(26(27,28)29)17(13-15)22-23(25(36)32-24(22)35)18-14-31-20-8-5-4-7-16(18)20/h3-5,7-10,13-14,31H,1,6,11-12H2,2H3,(H,30,34)(H,32,35,36).
What are the key properties of N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide?
N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide has a molecular weight of 496.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-N-methyl-4-(trifluoromethyl)anilino]propyl]prop-2-enamide is sourced from PubChem (CID 155564952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).