ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate

C28H20Cl5N3O4 — CID 122617569

About ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate (PubChem CID 122617569) has the molecular formula C28H20Cl5N3O4 and a molecular weight of 639.75 g/mol. Its IUPAC name is ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate
• PubChem CID: 122617569
• Molecular Formula: C28H20Cl5N3O4
• Molecular Weight: 639.75 g/mol
• Exact Mass: 636.99
• IUPAC Name: ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)C4C(c5cc(Cl)cc(Cl)c5)C4(Cl)Cl)ccc3Cl)ccc2[nH]1
• InChI: InChI=1S/C28H20Cl5N3O4/c1-2-40-27(39)22-10-13-9-17(4-6-21(13)36-22)34-25(37)19-12-18(3-5-20(19)31)35-26(38)24-23(28(24,32)33)14-7-15(29)11-16(30)8-14/h3-12,23-24,36H,2H2,1H3,(H,34,37)(H,35,38)
• InChIKey: YUWUYNCBDHVRGT-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 100.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate (CID 122617569) is ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)C4C(c5cc(Cl)cc(Cl)c5)C4(Cl)Cl)ccc3Cl)ccc2[nH]1.

What is the InChIKey of ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate?

The InChIKey is YUWUYNCBDHVRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl5N3O4/c1-2-40-27(39)22-10-13-9-17(4-6-21(13)36-22)34-25(37)19-12-18(3-5-20(19)31)35-26(38)24-23(28(24,32)33)14-7-15(29)11-16(30)8-14/h3-12,23-24,36H,2H2,1H3,(H,34,37)(H,35,38).

What are the key properties of ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate?

ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate has a molecular weight of 639.75 g/mol, XLogP of 8.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 122617569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).