4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

C29H18Cl3N3O3 — CID 127043049

About 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 127043049) has the molecular formula C29H18Cl3N3O3 and a molecular weight of 562.84 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
• PubChem CID: 127043049
• Molecular Formula: C29H18Cl3N3O3
• Molecular Weight: 562.84 g/mol
• Exact Mass: 561.04
• IUPAC Name: 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
• SMILES: O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C29H18Cl3N3O3/c30-18-7-5-17-6-9-20(33-24(17)14-18)8-4-16-2-1-3-21(12-16)34-26(36)11-10-22-27-23(32)13-19(31)15-25(27)35-28(22)29(37)38/h1-15,35H,(H,34,36)(H,37,38)/b8-4+,11-10+
• InChIKey: JMUFNCJAXSBRSD-IBYINHFXSA-N
• XLogP: 8.20
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.84
LogP ≤ 5	8.20
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 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid (CID 127043049) is 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?

The InChIKey is JMUFNCJAXSBRSD-IBYINHFXSA-N. The full InChI is InChI=1S/C29H18Cl3N3O3/c30-18-7-5-17-6-9-20(33-24(17)14-18)8-4-16-2-1-3-21(12-16)34-26(36)11-10-22-27-23(32)13-19(31)15-25(27)35-28(22)29(37)38/h1-15,35H,(H,34,36)(H,37,38)/b8-4+,11-10+.

What are the key properties of 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid?

4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 562.84 g/mol, XLogP of 8.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 127043049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).