4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid

C27H19ClN2O4 — CID 140758386

About 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid

4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 140758386) has the molecular formula C27H19ClN2O4 and a molecular weight of 470.91 g/mol. Its IUPAC name is 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid
• PubChem CID: 140758386
• Molecular Formula: C27H19ClN2O4
• Molecular Weight: 470.91 g/mol
• Exact Mass: 470.10
• IUPAC Name: 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid
• SMILES: Cn1cc(/C=C2\C(=O)Nc3cc(Cl)c(-c4ccc(-c5ccccc5O)cc4)cc32)cc1C(=O)O
• InChI: InChI=1S/C27H19ClN2O4/c1-30-14-15(11-24(30)27(33)34)10-21-20-12-19(22(28)13-23(20)29-26(21)32)17-8-6-16(7-9-17)18-4-2-3-5-25(18)31/h2-14,31H,1H3,(H,29,32)(H,33,34)/b21-10-
• InChIKey: XEIQGOSWTSNIIR-FBHDLOMBSA-N
• XLogP: 5.91
• TPSA: 91.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.91
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid?

The IUPAC name of 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid (CID 140758386) is 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid?

The canonical SMILES for 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(/C=C2\C(=O)Nc3cc(Cl)c(-c4ccc(-c5ccccc5O)cc4)cc32)cc1C(=O)O.

What is the InChIKey of 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid?

The InChIKey is XEIQGOSWTSNIIR-FBHDLOMBSA-N. The full InChI is InChI=1S/C27H19ClN2O4/c1-30-14-15(11-24(30)27(33)34)10-21-20-12-19(22(28)13-23(20)29-26(21)32)17-8-6-16(7-9-17)18-4-2-3-5-25(18)31/h2-14,31H,1H3,(H,29,32)(H,33,34)/b21-10-.

What are the key properties of 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid?

4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 470.91 g/mol, XLogP of 5.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[6-chloro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 140758386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).