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

C75H49Cl4F8N5O12 — CID 87892768

IUPAC2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)c(F)c23)c2c(cc(F)c(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)cc4)c4cc(F)c(O)c(F)c34)C3CCCC3)c2F)[N+]1(C(=O)c1ccc(Cl)cc1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C75H49Cl4F8N5O12/c1-29-50(55-46(25-42(80)65(93)60(55)84)89(29)70(97)34-9-17-38(76)18-10-34)54(33-7-5-6-8-33)75(103)104-68-45(83)28-49-58(63(68)87)53(59(74(101)102)51-30(2)90(71(98)35-11-19-39(77)20-12-35)47-26-43(81)66(94)61(85)56(47)51)32(4)92(49,73(100)37-15-23-41(79)24-16-37)64(69(88)96)52-31(3)91(72(99)36-13-21-40(78)22-14-36)48-27-44(82)67(95)62(86)57(48)52/h9-28,33,54,59,64H,5-8H2,1-4H3,(H5-,88,93,94,95,96,101,102)
InChIKeyDFQOGZAYAXVTOS-UHFFFAOYSA-N
MW1506.04 g/mol
LogP15.92
Rot. Bonds14

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

2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 87892768) has the molecular formula C75H49Cl4F8N5O12 and a molecular weight of 1506.04 g/mol. Its IUPAC name is 2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID87892768
Molecular FormulaC75H49Cl4F8N5O12
Molecular Weight1506.04 g/mol
Exact Mass1503.20
IUPAC Name2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)c(F)c23)c2c(cc(F)c(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)cc4)c4cc(F)c(O)c(F)c34)C3CCCC3)c2F)[N+]1(C(=O)c1ccc(Cl)cc1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C75H49Cl4F8N5O12/c1-29-50(55-46(25-42(80)65(93)60(55)84)89(29)70(97)34-9-17-38(76)18-10-34)54(33-7-5-6-8-33)75(103)104-68-45(83)28-49-58(63(68)87)53(59(74(101)102)51-30(2)90(71(98)35-11-19-39(77)20-12-35)47-26-43(81)66(94)61(85)56(47)51)32(4)92(49,73(100)37-15-23-41(79)24-16-37)64(69(88)96)52-31(3)91(72(99)36-13-21-40(78)22-14-36)48-27-44(82)67(95)62(86)57(48)52/h9-28,33,54,59,64H,5-8H2,1-4H3,(H5-,88,93,94,95,96,101,102)
InChIKeyDFQOGZAYAXVTOS-UHFFFAOYSA-N
XLogP15.92
TPSA253.28 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.04
LogP ≤ 515.92
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-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of 2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 87892768) is 2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for 2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for 2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate is CC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)cc3)c3cc(F)c(O)c(F)c23)c2c(cc(F)c(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)cc4)c4cc(F)c(O)c(F)c34)C3CCCC3)c2F)[N+]1(C(=O)c1ccc(Cl)cc1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)c(F)c12.
What is the InChIKey of 2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is DFQOGZAYAXVTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H49Cl4F8N5O12/c1-29-50(55-46(25-42(80)65(93)60(55)84)89(29)70(97)34-9-17-38(76)18-10-34)54(33-7-5-6-8-33)75(103)104-68-45(83)28-49-58(63(68)87)53(59(74(101)102)51-30(2)90(71(98)35-11-19-39(77)20-12-35)47-26-43(81)66(94)61(85)56(47)51)32(4)92(49,73(100)37-15-23-41(79)24-16-37)64(69(88)96)52-31(3)91(72(99)36-13-21-40(78)22-14-36)48-27-44(82)67(95)62(86)57(48)52/h9-28,33,54,59,64H,5-8H2,1-4H3,(H5-,88,93,94,95,96,101,102).
What are the key properties of 2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate?
2-[1-[2-amino-1-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 1506.04 g/mol, XLogP of 15.92, 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-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4,6-difluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 87892768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).