5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

About 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67281946) has the molecular formula C25H25F3N6O5 and a molecular weight of 546.51 g/mol. Its IUPAC name is 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID	67281946
Molecular Formula	C25H25F3N6O5
Molecular Weight	546.51 g/mol
Exact Mass	546.18
IUPAC Name	5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C#N)cc32)c(C)c1C(=O)NCCN1CCNC(=O)C1.O=C(O)C(F)(F)F
InChI	InChI=1S/C23H24N6O3.C2HF3O2/c1-13-19(10-17-16-9-15(11-24)3-4-18(16)28-22(17)31)27-14(2)21(13)23(32)26-6-8-29-7-5-25-20(30)12-29;3-2(4,5)1(6)7/h3-4,9-10,27H,5-8,12H2,1-2H3,(H,25,30)(H,26,32)(H,28,31);(H,6,7)/b17-10-;
InChIKey	BWIAJVWXODXJMT-HVHKRRFMSA-N
XLogP	1.79
TPSA	167.42 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 67281946) is 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C#N)cc32)c(C)c1C(=O)NCCN1CCNC(=O)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BWIAJVWXODXJMT-HVHKRRFMSA-N. The full InChI is InChI=1S/C23H24N6O3.C2HF3O2/c1-13-19(10-17-16-9-15(11-24)3-4-18(16)28-22(17)31)27-14(2)21(13)23(32)26-6-8-29-7-5-25-20(30)12-29;3-2(4,5)1(6)7/h3-4,9-10,27H,5-8,12H2,1-2H3,(H,25,30)(H,26,32)(H,28,31);(H,6,7)/b17-10-;.

What are the key properties of 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?

5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-(5-cyano-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(3-oxopiperazin-1-yl)ethyl]-1H-pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67281946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).