4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid

C22H18Cl2N2O3 — CID 10813473

About 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 10813473) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid
• PubChem CID: 10813473
• Molecular Formula: C22H18Cl2N2O3
• Molecular Weight: 429.30 g/mol
• Exact Mass: 428.07
• IUPAC Name: 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid
• SMILES: O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NC1CCCc2ccccc21
• InChI: InChI=1S/C22H18Cl2N2O3/c23-13-10-16(24)20-15(21(22(28)29)26-18(20)11-13)8-9-19(27)25-17-7-3-5-12-4-1-2-6-14(12)17/h1-2,4,6,8-11,17,26H,3,5,7H2,(H,25,27)(H,28,29)/b9-8+
• InChIKey: SYQHTNJDHANCAE-CMDGGOBGSA-N
• XLogP: 5.38
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.30
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid (CID 10813473) is 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NC1CCCc2ccccc21.

What is the InChIKey of 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid?

The InChIKey is SYQHTNJDHANCAE-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c23-13-10-16(24)20-15(21(22(28)29)26-18(20)11-13)8-9-19(27)25-17-7-3-5-12-4-1-2-6-14(12)17/h1-2,4,6,8-11,17,26H,3,5,7H2,(H,25,27)(H,28,29)/b9-8+.

What are the key properties of 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid?

4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 429.30 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-3-[(E)-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)prop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 10813473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).