2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate

C43H34Cl2F4N4O9 — CID 87895669

About 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate

2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate (PubChem CID 87895669) has the molecular formula C43H34Cl2F4N4O9 and a molecular weight of 897.66 g/mol. Its IUPAC name is 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate.

Molecular Properties

• Compound Name: 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate
• PubChem CID: 87895669
• Molecular Formula: C43H34Cl2F4N4O9
• Molecular Weight: 897.66 g/mol
• Exact Mass: 896.16
• IUPAC Name: 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate
• SMILES: Cc1c(CC(=O)NC(C)CC(=O)OC(=O)C(C)NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)c(F)c23)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C43H34Cl2F4N4O9/c1-18(50-32(54)14-26-20(3)52(41(59)22-5-9-24(44)10-6-22)30-16-28(46)39(57)37(48)35(26)30)13-34(56)62-43(61)19(2)51-33(55)15-27-21(4)53(42(60)23-7-11-25(45)12-8-23)31-17-29(47)40(58)38(49)36(27)31/h5-12,16-19,57-58H,13-15H2,1-4H3,(H,50,54)(H,51,55)
• InChIKey: HAHLHRNKNQMINL-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 186.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.66
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate?

The IUPAC name of 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate (CID 87895669) is 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate.

What is the SMILES notation for 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate?

The canonical SMILES for 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate is Cc1c(CC(=O)NC(C)CC(=O)OC(=O)C(C)NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)c(F)c23)c2c(F)c(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate?

The InChIKey is HAHLHRNKNQMINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34Cl2F4N4O9/c1-18(50-32(54)14-26-20(3)52(41(59)22-5-9-24(44)10-6-22)30-16-28(46)39(57)37(48)35(26)30)13-34(56)62-43(61)19(2)51-33(55)15-27-21(4)53(42(60)23-7-11-25(45)12-8-23)31-17-29(47)40(58)38(49)36(27)31/h5-12,16-19,57-58H,13-15H2,1-4H3,(H,50,54)(H,51,55).

What are the key properties of 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate?

2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate has a molecular weight of 897.66 g/mol, XLogP of 7.12, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoyl 3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoate is sourced from PubChem (CID 87895669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).