2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide

C26H24Cl2F2N4O3 — CID 70888004

About 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide

2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide (PubChem CID 70888004) has the molecular formula C26H24Cl2F2N4O3 and a molecular weight of 549.41 g/mol. Its IUPAC name is 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
• PubChem CID: 70888004
• Molecular Formula: C26H24Cl2F2N4O3
• Molecular Weight: 549.41 g/mol
• Exact Mass: 548.12
• IUPAC Name: 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
• SMILES: O=C(NCCNCCO)c1cc(F)c(F)cc1NC1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
• InChI: InChI=1S/C26H24Cl2F2N4O3/c27-16-3-1-2-15(10-16)14-26(19-5-4-17(28)11-23(19)33-25(26)37)34-22-13-21(30)20(29)12-18(22)24(36)32-7-6-31-8-9-35/h1-5,10-13,31,34-35H,6-9,14H2,(H,32,36)(H,33,37)
• InChIKey: JEAMDOAEPIPURP-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 102.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.41
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?

The IUPAC name of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide (CID 70888004) is 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide.

What is the SMILES notation for 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?

The canonical SMILES for 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide is O=C(NCCNCCO)c1cc(F)c(F)cc1NC1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21.

What is the InChIKey of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?

The InChIKey is JEAMDOAEPIPURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F2N4O3/c27-16-3-1-2-15(10-16)14-26(19-5-4-17(28)11-23(19)33-25(26)37)34-22-13-21(30)20(29)12-18(22)24(36)32-7-6-31-8-9-35/h1-5,10-13,31,34-35H,6-9,14H2,(H,32,36)(H,33,37).

What are the key properties of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?

2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide has a molecular weight of 549.41 g/mol, XLogP of 4.09, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]amino]-4,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide is sourced from PubChem (CID 70888004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).