3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

C30H21ClN2O4 — CID 127043233

About 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 127043233) has the molecular formula C30H21ClN2O4 and a molecular weight of 508.96 g/mol. Its IUPAC name is 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
• PubChem CID: 127043233
• Molecular Formula: C30H21ClN2O4
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.12
• IUPAC Name: 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
• SMILES: O=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C30H21ClN2O4/c31-22-11-9-21-10-13-23(32-27(21)17-22)12-8-19-4-3-5-20(16-19)18-37-28(34)15-14-25-24-6-1-2-7-26(24)33-29(25)30(35)36/h1-17,33H,18H2,(H,35,36)/b12-8+,15-14+
• InChIKey: NJFATHWGHKUXIF-CCQVQAEASA-N
• XLogP: 6.99
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (CID 127043233) is 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2ccccc12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?

The InChIKey is NJFATHWGHKUXIF-CCQVQAEASA-N. The full InChI is InChI=1S/C30H21ClN2O4/c31-22-11-9-21-10-13-23(32-27(21)17-22)12-8-19-4-3-5-20(16-19)18-37-28(34)15-14-25-24-6-1-2-7-26(24)33-29(25)30(35)36/h1-17,33H,18H2,(H,35,36)/b12-8+,15-14+.

What are the key properties of 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?

3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 508.96 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methoxy]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 127043233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).