2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid

C40H32F4N2O7 — CID 69485500

IUPAC2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid
SMILESCCC(C)C(C(=O)Oc1ccc2c(c1F)c(CC(=O)O)c(C)n2C(=O)c1cccc(F)c1)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C40H32F4N2O7/c1-5-19(2)32(33-21(4)46(28-12-14-29(47)36(43)35(28)33)39(51)23-9-7-11-25(42)17-23)40(52)53-30-15-13-27-34(37(30)44)26(18-31(48)49)20(3)45(27)38(50)22-8-6-10-24(41)16-22/h6-17,19,32,47H,5,18H2,1-4H3,(H,48,49)
InChIKeyUYJMVWRGXKMHER-UHFFFAOYSA-N
MW728.70 g/mol
LogP8.21
Rot. Bonds9

About 2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid

2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid (PubChem CID 69485500) has the molecular formula C40H32F4N2O7 and a molecular weight of 728.70 g/mol. Its IUPAC name is 2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid
PubChem CID69485500
Molecular FormulaC40H32F4N2O7
Molecular Weight728.70 g/mol
Exact Mass728.21
IUPAC Name2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid
SMILESCCC(C)C(C(=O)Oc1ccc2c(c1F)c(CC(=O)O)c(C)n2C(=O)c1cccc(F)c1)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C40H32F4N2O7/c1-5-19(2)32(33-21(4)46(28-12-14-29(47)36(43)35(28)33)39(51)23-9-7-11-25(42)17-23)40(52)53-30-15-13-27-34(37(30)44)26(18-31(48)49)20(3)45(27)38(50)22-8-6-10-24(41)16-22/h6-17,19,32,47H,5,18H2,1-4H3,(H,48,49)
InChIKeyUYJMVWRGXKMHER-UHFFFAOYSA-N
XLogP8.21
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.70
LogP ≤ 58.21
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-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid (CID 69485500) is 2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid is CCC(C)C(C(=O)Oc1ccc2c(c1F)c(CC(=O)O)c(C)n2C(=O)c1cccc(F)c1)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12.
What is the InChIKey of 2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid?
The InChIKey is UYJMVWRGXKMHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F4N2O7/c1-5-19(2)32(33-21(4)46(28-12-14-29(47)36(43)35(28)33)39(51)23-9-7-11-25(42)17-23)40(52)53-30-15-13-27-34(37(30)44)26(18-31(48)49)20(3)45(27)38(50)22-8-6-10-24(41)16-22/h6-17,19,32,47H,5,18H2,1-4H3,(H,48,49).
What are the key properties of 2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid?
2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid has a molecular weight of 728.70 g/mol, XLogP of 8.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-(3-fluorobenzoyl)-5-[2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 69485500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).