2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid

About 2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid

2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid (PubChem CID 71815750) has the molecular formula C29H23FN4O5 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid
PubChem CID	71815750
Molecular Formula	C29H23FN4O5
Molecular Weight	526.52 g/mol
Exact Mass	526.17
IUPAC Name	2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1CC(=O)O
InChI	InChI=1S/C29H23FN4O5/c1-15-22(14-26(35)36)16(2)31-24(15)13-23-20-10-7-18(12-25(20)33-28(23)38)32-27(37)21-4-3-11-34(29(21)39)19-8-5-17(30)6-9-19/h3-13,31H,14H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)/b23-13-
InChIKey	DUBVELBUOAQHGF-QRVIBDJDSA-N
XLogP	4.29
TPSA	133.29 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid?

The IUPAC name of 2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid (CID 71815750) is 2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid is Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1CC(=O)O.

What is the InChIKey of 2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid?

The InChIKey is DUBVELBUOAQHGF-QRVIBDJDSA-N. The full InChI is InChI=1S/C29H23FN4O5/c1-15-22(14-26(35)36)16(2)31-24(15)13-23-20-10-7-18(12-25(20)33-28(23)38)32-27(37)21-4-3-11-34(29(21)39)19-8-5-17(30)6-9-19/h3-13,31H,14H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)/b23-13-.

What are the key properties of 2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid?

2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid has a molecular weight of 526.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-[6-[[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 71815750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).