5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

About 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 67281070) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID	67281070
Molecular Formula	C22H27FN4O3
Molecular Weight	414.48 g/mol
Exact Mass	414.21
IUPAC Name	5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES	CCC(CNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)NCCO
InChI	InChI=1S/C22H27FN4O3/c1-4-15(24-7-8-28)11-25-22(30)20-12(2)19(26-13(20)3)10-17-16-9-14(23)5-6-18(16)27-21(17)29/h5-6,9-10,15,24,26,28H,4,7-8,11H2,1-3H3,(H,25,30)(H,27,29)/b17-10-
InChIKey	QHHXLSHLAJZVRZ-YVLHZVERSA-N
XLogP	2.35
TPSA	106.25 Å²
H-Bond Donors	5
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 67281070) is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCC(CNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)NCCO.

What is the InChIKey of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is QHHXLSHLAJZVRZ-YVLHZVERSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-4-15(24-7-8-28)11-25-22(30)20-12(2)19(26-13(20)3)10-17-16-9-14(23)5-6-18(16)27-21(17)29/h5-6,9-10,15,24,26,28H,4,7-8,11H2,1-3H3,(H,25,30)(H,27,29)/b17-10-.

What are the key properties of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(2-hydroxyethylamino)butyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67281070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).