2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate

C75H49F12N5O12 — CID 87893438

IUPAC2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3cccc(F)c3)c3cc(F)c(O)c(F)c23)c2c(cc(F)c(OC(=O)C(c3c(C)n(C(=O)c4cccc(F)c4)c4cc(F)c(O)c(F)c34)C3CCCC3)c2F)[N+]1(C(=O)c1cccc(F)c1)C(C(N)=O)c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C75H49F12N5O12/c1-29-50(55-46(25-42(80)65(93)60(55)84)89(29)70(97)34-13-7-17-38(76)21-34)54(33-11-5-6-12-33)75(103)104-68-45(83)28-49-58(63(68)87)53(59(74(101)102)51-30(2)90(71(98)35-14-8-18-39(77)22-35)47-26-43(81)66(94)61(85)56(47)51)32(4)92(49,73(100)37-16-10-20-41(79)24-37)64(69(88)96)52-31(3)91(72(99)36-15-9-19-40(78)23-36)48-27-44(82)67(95)62(86)57(48)52/h7-10,13-28,33,54,59,64H,5-6,11-12H2,1-4H3,(H5-,88,93,94,95,96,101,102)
InChIKeyKIGROEOANFFGOC-UHFFFAOYSA-N
MW1440.22 g/mol
LogP13.86
Rot. Bonds14

About 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate

2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 87893438) has the molecular formula C75H49F12N5O12 and a molecular weight of 1440.22 g/mol. Its IUPAC name is 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID87893438
Molecular FormulaC75H49F12N5O12
Molecular Weight1440.22 g/mol
Exact Mass1439.32
IUPAC Name2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3cccc(F)c3)c3cc(F)c(O)c(F)c23)c2c(cc(F)c(OC(=O)C(c3c(C)n(C(=O)c4cccc(F)c4)c4cc(F)c(O)c(F)c34)C3CCCC3)c2F)[N+]1(C(=O)c1cccc(F)c1)C(C(N)=O)c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C75H49F12N5O12/c1-29-50(55-46(25-42(80)65(93)60(55)84)89(29)70(97)34-13-7-17-38(76)21-34)54(33-11-5-6-12-33)75(103)104-68-45(83)28-49-58(63(68)87)53(59(74(101)102)51-30(2)90(71(98)35-14-8-18-39(77)22-35)47-26-43(81)66(94)61(85)56(47)51)32(4)92(49,73(100)37-16-10-20-41(79)24-37)64(69(88)96)52-31(3)91(72(99)36-15-9-19-40(78)23-36)48-27-44(82)67(95)62(86)57(48)52/h7-10,13-28,33,54,59,64H,5-6,11-12H2,1-4H3,(H5-,88,93,94,95,96,101,102)
InChIKeyKIGROEOANFFGOC-UHFFFAOYSA-N
XLogP13.86
TPSA253.28 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.22
LogP ≤ 513.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate (CID 87893438) is 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate is CC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3cccc(F)c3)c3cc(F)c(O)c(F)c23)c2c(cc(F)c(OC(=O)C(c3c(C)n(C(=O)c4cccc(F)c4)c4cc(F)c(O)c(F)c34)C3CCCC3)c2F)[N+]1(C(=O)c1cccc(F)c1)C(C(N)=O)c1c(C)n(C(=O)c2cccc(F)c2)c2cc(F)c(O)c(F)c12.
What is the InChIKey of 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is KIGROEOANFFGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H49F12N5O12/c1-29-50(55-46(25-42(80)65(93)60(55)84)89(29)70(97)34-13-7-17-38(76)21-34)54(33-11-5-6-12-33)75(103)104-68-45(83)28-49-58(63(68)87)53(59(74(101)102)51-30(2)90(71(98)35-14-8-18-39(77)22-35)47-26-43(81)66(94)61(85)56(47)51)32(4)92(49,73(100)37-16-10-20-41(79)24-37)64(69(88)96)52-31(3)91(72(99)36-15-9-19-40(78)23-36)48-27-44(82)67(95)62(86)57(48)52/h7-10,13-28,33,54,59,64H,5-6,11-12H2,1-4H3,(H5-,88,93,94,95,96,101,102).
What are the key properties of 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate?
2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 1440.22 g/mol, XLogP of 13.86, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-amino-1-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-4,6-difluoro-1-(3-fluorobenzoyl)-2-methylindol-1-ium-3-yl]-2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 87893438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).