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

C75H49Cl8F4N5O12 — CID 87898279

IUPAC2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)c(Cl)c3)c3cc(F)c(O)cc23)c2cc(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)c(Cl)c4)c4cc(F)c(O)cc34)C3CCCC3)c(F)cc2[N+]1(C(=O)c1ccc(Cl)c(Cl)c1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(Cl)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C75H49Cl8F4N5O12/c1-29-62(38-21-58(93)50(84)25-54(38)89(29)70(97)34-9-13-42(76)46(80)17-34)66(33-7-5-6-8-33)75(103)104-61-24-41-57(28-53(61)87)92(73(100)37-12-16-45(79)49(83)20-37,68(69(88)96)64-31(3)91(56-27-52(86)60(95)23-40(56)64)72(99)36-11-15-44(78)48(82)19-36)32(4)65(41)67(74(101)102)63-30(2)90(55-26-51(85)59(94)22-39(55)63)71(98)35-10-14-43(77)47(81)18-35/h9-28,33,66-68H,5-8H2,1-4H3,(H5-,88,93,94,95,96,101,102)
InChIKeyXAIQKCLMWKIXGM-UHFFFAOYSA-N
MW1571.86 g/mol
LogP17.97
Rot. Bonds14

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

2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (PubChem CID 87898279) has the molecular formula C75H49Cl8F4N5O12 and a molecular weight of 1571.86 g/mol. Its IUPAC name is 2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
PubChem CID87898279
Molecular FormulaC75H49Cl8F4N5O12
Molecular Weight1571.86 g/mol
Exact Mass1567.08
IUPAC Name2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
SMILESCC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)c(Cl)c3)c3cc(F)c(O)cc23)c2cc(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)c(Cl)c4)c4cc(F)c(O)cc34)C3CCCC3)c(F)cc2[N+]1(C(=O)c1ccc(Cl)c(Cl)c1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(Cl)c2)c2cc(F)c(O)cc12
InChIInChI=1S/C75H49Cl8F4N5O12/c1-29-62(38-21-58(93)50(84)25-54(38)89(29)70(97)34-9-13-42(76)46(80)17-34)66(33-7-5-6-8-33)75(103)104-61-24-41-57(28-53(61)87)92(73(100)37-12-16-45(79)49(83)20-37,68(69(88)96)64-31(3)91(56-27-52(86)60(95)23-40(56)64)72(99)36-11-15-44(78)48(82)19-36)32(4)65(41)67(74(101)102)63-30(2)90(55-26-51(85)59(94)22-39(55)63)71(98)35-10-14-43(77)47(81)18-35/h9-28,33,66-68H,5-8H2,1-4H3,(H5-,88,93,94,95,96,101,102)
InChIKeyXAIQKCLMWKIXGM-UHFFFAOYSA-N
XLogP17.97
TPSA253.28 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.86
LogP ≤ 517.97
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-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-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-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The IUPAC name of 2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate (CID 87898279) is 2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for 2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The canonical SMILES for 2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is CC1=C(C(C(=O)[O-])c2c(C)n(C(=O)c3ccc(Cl)c(Cl)c3)c3cc(F)c(O)cc23)c2cc(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)c(Cl)c4)c4cc(F)c(O)cc34)C3CCCC3)c(F)cc2[N+]1(C(=O)c1ccc(Cl)c(Cl)c1)C(C(N)=O)c1c(C)n(C(=O)c2ccc(Cl)c(Cl)c2)c2cc(F)c(O)cc12.
What is the InChIKey of 2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
The InChIKey is XAIQKCLMWKIXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H49Cl8F4N5O12/c1-29-62(38-21-58(93)50(84)25-54(38)89(29)70(97)34-9-13-42(76)46(80)17-34)66(33-7-5-6-8-33)75(103)104-61-24-41-57(28-53(61)87)92(73(100)37-12-16-45(79)49(83)20-37,68(69(88)96)64-31(3)91(56-27-52(86)60(95)23-40(56)64)72(99)36-11-15-44(78)48(82)19-36)32(4)65(41)67(74(101)102)63-30(2)90(55-26-51(85)59(94)22-39(55)63)71(98)35-10-14-43(77)47(81)18-35/h9-28,33,66-68H,5-8H2,1-4H3,(H5-,88,93,94,95,96,101,102).
What are the key properties of 2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate?
2-[1-[2-amino-1-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate has a molecular weight of 1571.86 g/mol, XLogP of 17.97, 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-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-2-oxoethyl]-5-[2-cyclopentyl-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-1-(3,4-dichlorobenzoyl)-6-fluoro-2-methylindol-1-ium-3-yl]-2-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 87898279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).