[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate

C39H30Cl2F2N2O7 — CID 87854276

About [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate

[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate (PubChem CID 87854276) has the molecular formula C39H30Cl2F2N2O7 and a molecular weight of 747.58 g/mol. Its IUPAC name is [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate
• PubChem CID: 87854276
• Molecular Formula: C39H30Cl2F2N2O7
• Molecular Weight: 747.58 g/mol
• Exact Mass: 746.14
• IUPAC Name: [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate
• SMILES: Cc1c(CC(=O)OC(=O)C(c2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)cc23)C(C)C)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C39H30Cl2F2N2O7/c1-18(2)35(36-20(4)45(31-17-29(43)33(47)14-27(31)36)38(50)22-7-11-24(41)12-8-22)39(51)52-34(48)15-25-19(3)44(30-16-28(42)32(46)13-26(25)30)37(49)21-5-9-23(40)10-6-21/h5-14,16-18,35,46-47H,15H2,1-4H3
• InChIKey: AZMXAXMMINENGA-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 127.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.58
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate?

The IUPAC name of [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate (CID 87854276) is [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate.

What is the SMILES notation for [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate?

The canonical SMILES for [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate is Cc1c(CC(=O)OC(=O)C(c2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)cc23)C(C)C)c2cc(O)c(F)cc2n1C(=O)c1ccc(Cl)cc1.

What is the InChIKey of [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate?

The InChIKey is AZMXAXMMINENGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30Cl2F2N2O7/c1-18(2)35(36-20(4)45(31-17-29(43)33(47)14-27(31)36)38(50)22-7-11-24(41)12-8-22)39(51)52-34(48)15-25-19(3)44(30-16-28(42)32(46)13-26(25)30)37(49)21-5-9-23(40)10-6-21/h5-14,16-18,35,46-47H,15H2,1-4H3.

What are the key properties of [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate?

[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate has a molecular weight of 747.58 g/mol, XLogP of 8.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate is sourced from PubChem (CID 87854276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).