[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

C52H32Cl3F6N4O9+ — CID 87898541

About [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate

[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 87898541) has the molecular formula C52H32Cl3F6N4O9+ and a molecular weight of 1077.19 g/mol. Its IUPAC name is [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

• Compound Name: [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
• PubChem CID: 87898541
• Molecular Formula: C52H32Cl3F6N4O9+
• Molecular Weight: 1077.19 g/mol
• Exact Mass: 1075.11
• IUPAC Name: [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
• SMILES: CC1=C(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)c(F)c3)c3cc(F)c(O)cc23)c2cc(O)c(F)cc2[N+]1(C(=O)c1ccc(Cl)c(F)c1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2cc(F)c(O)cc12
• InChI: InChI=1S/C52H31Cl3F6N4O9/c1-20-26(27-13-42(66)36(59)17-39(27)63(20)50(71)23-4-7-30(53)33(56)10-23)16-45(69)74-48-22(3)65(41-19-38(61)44(68)15-29(41)48,52(73)25-6-9-32(55)35(58)12-25)47(49(62)70)46-21(2)64(40-18-37(60)43(67)14-28(40)46)51(72)24-5-8-31(54)34(57)11-24/h4-15,17-19,47H,16H2,1-3H3,(H4-,62,66,67,68,70)/p+1
• InChIKey: QXBVGGFLQCXUIB-UHFFFAOYSA-O
• XLogP: 11.36
• TPSA: 191.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.19
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?

The IUPAC name of [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 87898541) is [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

What is the SMILES notation for [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?

The canonical SMILES for [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is CC1=C(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)c(F)c3)c3cc(F)c(O)cc23)c2cc(O)c(F)cc2[N+]1(C(=O)c1ccc(Cl)c(F)c1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2cc(F)c(O)cc12.

What is the InChIKey of [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?

The InChIKey is QXBVGGFLQCXUIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H31Cl3F6N4O9/c1-20-26(27-13-42(66)36(59)17-39(27)63(20)50(71)23-4-7-30(53)33(56)10-23)16-45(69)74-48-22(3)65(41-19-38(61)44(68)15-29(41)48,52(73)25-6-9-32(55)35(58)12-25)47(49(62)70)46-21(2)64(40-18-37(60)43(67)14-28(40)46)51(72)24-5-8-31(54)34(57)11-24/h4-15,17-19,47H,16H2,1-3H3,(H4-,62,66,67,68,70)/p+1.

What are the key properties of [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?

[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 1077.19 g/mol, XLogP of 11.36, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-1-ium-3-yl] 2-[1-(4-chloro-3-fluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 87898541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).