2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid

About 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid

2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid (PubChem CID 68843585) has the molecular formula C21H21FN4O5 and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name	2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid
PubChem CID	68843585
Molecular Formula	C21H21FN4O5
Molecular Weight	428.42 g/mol
Exact Mass	428.15
IUPAC Name	2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCC(=O)NCC(=O)O
InChI	InChI=1S/C21H21FN4O5/c1-10-16(8-14-13-7-12(22)3-4-15(13)26-20(14)30)25-11(2)19(10)21(31)23-6-5-17(27)24-9-18(28)29/h3-4,7-8,25H,5-6,9H2,1-2H3,(H,23,31)(H,24,27)(H,26,30)(H,28,29)/b14-8-
InChIKey	OSDMBTXZCAUFHI-ZSOIEALJSA-N
XLogP	1.58
TPSA	140.39 Å²
H-Bond Donors	5
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	1.58
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 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid?

The IUPAC name of 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid (CID 68843585) is 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid.

What is the SMILES notation for 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid?

The canonical SMILES for 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCC(=O)NCC(=O)O.

What is the InChIKey of 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid?

The InChIKey is OSDMBTXZCAUFHI-ZSOIEALJSA-N. The full InChI is InChI=1S/C21H21FN4O5/c1-10-16(8-14-13-7-12(22)3-4-15(13)26-20(14)30)25-11(2)19(10)21(31)23-6-5-17(27)24-9-18(28)29/h3-4,7-8,25H,5-6,9H2,1-2H3,(H,23,31)(H,24,27)(H,26,30)(H,28,29)/b14-8-.

What are the key properties of 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid?

2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid has a molecular weight of 428.42 g/mol, XLogP of 1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 68843585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).