2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid

C40H32Br2F2N2O7 — CID 69485620

IUPAC2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid
SMILESCCC(C)C(C(=O)Oc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C40H32Br2F2N2O7/c1-5-19(2)36(37-21(4)46(32-17-29(43)33(47)14-28(32)37)39(51)23-8-12-25(42)13-9-23)40(52)53-34-15-27-26(16-35(48)49)20(3)45(31(27)18-30(34)44)38(50)22-6-10-24(41)11-7-22/h6-15,17-19,36,47H,5,16H2,1-4H3,(H,48,49)
InChIKeyJGUBOZXWNVBQCB-UHFFFAOYSA-N
MW850.51 g/mol
LogP9.46
Rot. Bonds9

About 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid

2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 69485620) has the molecular formula C40H32Br2F2N2O7 and a molecular weight of 850.51 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid
PubChem CID69485620
Molecular FormulaC40H32Br2F2N2O7
Molecular Weight850.51 g/mol
Exact Mass848.05
IUPAC Name2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid
SMILESCCC(C)C(C(=O)Oc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C40H32Br2F2N2O7/c1-5-19(2)36(37-21(4)46(32-17-29(43)33(47)14-28(32)37)39(51)23-8-12-25(42)13-9-23)40(52)53-34-15-27-26(16-35(48)49)20(3)45(31(27)18-30(34)44)38(50)22-6-10-24(41)11-7-22/h6-15,17-19,36,47H,5,16H2,1-4H3,(H,48,49)
InChIKeyJGUBOZXWNVBQCB-UHFFFAOYSA-N
XLogP9.46
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.51
LogP ≤ 59.46
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-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid (CID 69485620) is 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid is CCC(C)C(C(=O)Oc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1F)c1c(C)n(C(=O)c2ccc(Br)cc2)c2cc(F)c(O)cc12.
What is the InChIKey of 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is JGUBOZXWNVBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Br2F2N2O7/c1-5-19(2)36(37-21(4)46(32-17-29(43)33(47)14-28(32)37)39(51)23-8-12-25(42)13-9-23)40(52)53-34-15-27-26(16-35(48)49)20(3)45(31(27)18-30(34)44)38(50)22-6-10-24(41)11-7-22/h6-15,17-19,36,47H,5,16H2,1-4H3,(H,48,49).
What are the key properties of 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid?
2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 850.51 g/mol, XLogP of 9.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)-5-[2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 69485620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).