2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid

C40H30F4N2O7 — CID 69488166

IUPAC2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OC(=O)C(c3c(C)n(C(=O)c4cccc(F)c4)c4cc(F)c(O)cc34)C3CCC3)c(F)cc2n1C(=O)c1cccc(F)c1
InChIInChI=1S/C40H30F4N2O7/c1-19-26(16-35(48)49)27-15-34(30(44)18-31(27)45(19)38(50)22-8-4-10-24(41)12-22)53-40(52)37(21-6-3-7-21)36-20(2)46(32-17-29(43)33(47)14-28(32)36)39(51)23-9-5-11-25(42)13-23/h4-5,8-15,17-18,21,37,47H,3,6-7,16H2,1-2H3,(H,48,49)
InChIKeyCLZIYTRDUBCQJM-UHFFFAOYSA-N
MW726.68 g/mol
LogP7.97
Rot. Bonds8

About 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid

2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid (PubChem CID 69488166) has the molecular formula C40H30F4N2O7 and a molecular weight of 726.68 g/mol. Its IUPAC name is 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid
PubChem CID69488166
Molecular FormulaC40H30F4N2O7
Molecular Weight726.68 g/mol
Exact Mass726.20
IUPAC Name2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OC(=O)C(c3c(C)n(C(=O)c4cccc(F)c4)c4cc(F)c(O)cc34)C3CCC3)c(F)cc2n1C(=O)c1cccc(F)c1
InChIInChI=1S/C40H30F4N2O7/c1-19-26(16-35(48)49)27-15-34(30(44)18-31(27)45(19)38(50)22-8-4-10-24(41)12-22)53-40(52)37(21-6-3-7-21)36-20(2)46(32-17-29(43)33(47)14-28(32)36)39(51)23-9-5-11-25(42)13-23/h4-5,8-15,17-18,21,37,47H,3,6-7,16H2,1-2H3,(H,48,49)
InChIKeyCLZIYTRDUBCQJM-UHFFFAOYSA-N
XLogP7.97
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.68
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid (CID 69488166) is 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(OC(=O)C(c3c(C)n(C(=O)c4cccc(F)c4)c4cc(F)c(O)cc34)C3CCC3)c(F)cc2n1C(=O)c1cccc(F)c1.
What is the InChIKey of 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid?
The InChIKey is CLZIYTRDUBCQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F4N2O7/c1-19-26(16-35(48)49)27-15-34(30(44)18-31(27)45(19)38(50)22-8-4-10-24(41)12-22)53-40(52)37(21-6-3-7-21)36-20(2)46(32-17-29(43)33(47)14-28(32)36)39(51)23-9-5-11-25(42)13-23/h4-5,8-15,17-18,21,37,47H,3,6-7,16H2,1-2H3,(H,48,49).
What are the key properties of 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid?
2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid has a molecular weight of 726.68 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-cyclobutyl-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxy-6-fluoro-1-(3-fluorobenzoyl)-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 69488166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).