3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid

C29H19ClFN3O3 — CID 127043244

About 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid

3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid (PubChem CID 127043244) has the molecular formula C29H19ClFN3O3 and a molecular weight of 511.94 g/mol. Its IUPAC name is 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid
• PubChem CID: 127043244
• Molecular Formula: C29H19ClFN3O3
• Molecular Weight: 511.94 g/mol
• Exact Mass: 511.11
• IUPAC Name: 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid
• SMILES: O=C(/C=C/c1c(C(=O)O)[nH]c2ccc(F)cc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C29H19ClFN3O3/c30-19-7-5-18-6-10-21(32-26(18)15-19)9-4-17-2-1-3-22(14-17)33-27(35)13-11-23-24-16-20(31)8-12-25(24)34-28(23)29(36)37/h1-16,34H,(H,33,35)(H,36,37)/b9-4+,13-11+
• InChIKey: SKYIYJVEAPMJBU-VFBBEJETSA-N
• XLogP: 7.03
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.94
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid (CID 127043244) is 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2ccc(F)cc12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid?

The InChIKey is SKYIYJVEAPMJBU-VFBBEJETSA-N. The full InChI is InChI=1S/C29H19ClFN3O3/c30-19-7-5-18-6-10-21(32-26(18)15-19)9-4-17-2-1-3-22(14-17)33-27(35)13-11-23-24-16-20(31)8-12-25(24)34-28(23)29(36)37/h1-16,34H,(H,33,35)(H,36,37)/b9-4+,13-11+.

What are the key properties of 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid?

3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 511.94 g/mol, XLogP of 7.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 127043244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).