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

C75H49Cl4F8N5O12 — CID 87898563

IUPAC2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)c(F)c3)c3ccc(O)c(F)c23)c2c(ccc(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)c(F)c4)c4ccc(O)c(F)c34)C3CCCC3)c2F)[N+]1(C(=O)c1ccc(Cl)c(F)c1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C75H49Cl4F8N5O12/c1-29-54(59-46(17-21-50(93)64(59)84)89(29)70(97)34-9-13-38(76)42(80)25-34)58(33-7-5-6-8-33)75(103)104-53-24-20-49-62(67(53)87)57(63(74(101)102)55-30(2)90(47-18-22-51(94)65(85)60(47)55)71(98)35-10-14-39(77)43(81)26-35)32(4)92(49,73(100)37-12-16-41(79)45(83)28-37)68(69(88)96)56-31(3)91(48-19-23-52(95)66(86)61(48)56)72(99)36-11-15-40(78)44(82)27-36/h9-28,33,58,63,68H,5-8H2,1-4H3,(H5-,88,93,94,95,96,101,102)
InChIKeyUUWPSTYSMAIWGD-UHFFFAOYSA-N
MW1506.04 g/mol
LogP15.92
Rot. Bonds14

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

2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 87898563) 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-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID87898563
Molecular FormulaC75H49Cl4F8N5O12
Molecular Weight1506.04 g/mol
Exact Mass1503.20
IUPAC Name2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)c(F)c3)c3ccc(O)c(F)c23)c2c(ccc(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)c(F)c4)c4ccc(O)c(F)c34)C3CCCC3)c2F)[N+]1(C(=O)c1ccc(Cl)c(F)c1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C75H49Cl4F8N5O12/c1-29-54(59-46(17-21-50(93)64(59)84)89(29)70(97)34-9-13-38(76)42(80)25-34)58(33-7-5-6-8-33)75(103)104-53-24-20-49-62(67(53)87)57(63(74(101)102)55-30(2)90(47-18-22-51(94)65(85)60(47)55)71(98)35-10-14-39(77)43(81)26-35)32(4)92(49,73(100)37-12-16-41(79)45(83)28-37)68(69(88)96)56-31(3)91(48-19-23-52(95)66(86)61(48)56)72(99)36-11-15-40(78)44(82)27-36/h9-28,33,58,63,68H,5-8H2,1-4H3,(H5-,88,93,94,95,96,101,102)
InChIKeyUUWPSTYSMAIWGD-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-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-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-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of 2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 87898563) is 2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for 2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for 2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is CC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)c(F)c3)c3ccc(O)c(F)c23)c2c(ccc(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)c(F)c4)c4ccc(O)c(F)c34)C3CCCC3)c2F)[N+]1(C(=O)c1ccc(Cl)c(F)c1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)c(F)c12.
What is the InChIKey of 2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is UUWPSTYSMAIWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H49Cl4F8N5O12/c1-29-54(59-46(17-21-50(93)64(59)84)89(29)70(97)34-9-13-38(76)42(80)25-34)58(33-7-5-6-8-33)75(103)104-53-24-20-49-62(67(53)87)57(63(74(101)102)55-30(2)90(47-18-22-51(94)65(85)60(47)55)71(98)35-10-14-39(77)43(81)26-35)32(4)92(49,73(100)37-12-16-41(79)45(83)28-37)68(69(88)96)56-31(3)91(48-19-23-52(95)66(86)61(48)56)72(99)36-11-15-40(78)44(82)27-36/h9-28,33,58,63,68H,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-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
2-[1-[2-amino-1-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-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-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-2-cyclopentylacetyl]oxy-4-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 87898563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).