3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one

C23H21F3N4OS — CID 71035587

IUPAC3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(-c3nnc(NCCCc4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C23H21F3N4OS/c1-13(2)19-17-12-15(7-10-18(17)28-20(19)31)21-29-30-22(32-21)27-11-3-4-14-5-8-16(9-6-14)23(24,25)26/h5-10,12H,3-4,11H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyISPLCFDCQGHGMP-UHFFFAOYSA-N
MW458.51 g/mol
LogP6.01
Rot. Bonds6

About 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one

3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one (PubChem CID 71035587) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one.

Molecular Properties

Compound Name3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one
PubChem CID71035587
Molecular FormulaC23H21F3N4OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC Name3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(-c3nnc(NCCCc4ccc(C(F)(F)F)cc4)s3)cc21
InChIInChI=1S/C23H21F3N4OS/c1-13(2)19-17-12-15(7-10-18(17)28-20(19)31)21-29-30-22(32-21)27-11-3-4-14-5-8-16(9-6-14)23(24,25)26/h5-10,12H,3-4,11H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyISPLCFDCQGHGMP-UHFFFAOYSA-N
XLogP6.01
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one 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 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one?
The IUPAC name of 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one (CID 71035587) is 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one.
What is the SMILES notation for 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one?
The canonical SMILES for 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one is CC(C)=C1C(=O)Nc2ccc(-c3nnc(NCCCc4ccc(C(F)(F)F)cc4)s3)cc21.
What is the InChIKey of 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one?
The InChIKey is ISPLCFDCQGHGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4OS/c1-13(2)19-17-12-15(7-10-18(17)28-20(19)31)21-29-30-22(32-21)27-11-3-4-14-5-8-16(9-6-14)23(24,25)26/h5-10,12H,3-4,11H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one?
3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one has a molecular weight of 458.51 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylidene-5-[5-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3,4-thiadiazol-2-yl]-1H-indol-2-one is sourced from PubChem (CID 71035587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).