2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid

C40H30Cl2F4N2O7 — CID 87892981

IUPAC2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid
SMILESCCC(C)C(C(=O)Oc1c(F)cc2c(c1F)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C40H30Cl2F4N2O7/c1-5-17(2)30(31-19(4)48(39(53)21-8-12-23(42)13-9-21)28-15-25(43)36(51)34(45)33(28)31)40(54)55-37-26(44)16-27-32(35(37)46)24(14-29(49)50)18(3)47(27)38(52)20-6-10-22(41)11-7-20/h6-13,15-17,30,51H,5,14H2,1-4H3,(H,49,50)
InChIKeyXLWCCUDULZRZFJ-UHFFFAOYSA-N
MW797.59 g/mol
LogP9.52
Rot. Bonds9

About 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid (PubChem CID 87892981) has the molecular formula C40H30Cl2F4N2O7 and a molecular weight of 797.59 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid
PubChem CID87892981
Molecular FormulaC40H30Cl2F4N2O7
Molecular Weight797.59 g/mol
Exact Mass796.14
IUPAC Name2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid
SMILESCCC(C)C(C(=O)Oc1c(F)cc2c(c1F)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)c(F)c12
InChIInChI=1S/C40H30Cl2F4N2O7/c1-5-17(2)30(31-19(4)48(39(53)21-8-12-23(42)13-9-21)28-15-25(43)36(51)34(45)33(28)31)40(54)55-37-26(44)16-27-32(35(37)46)24(14-29(49)50)18(3)47(27)38(52)20-6-10-22(41)11-7-20/h6-13,15-17,30,51H,5,14H2,1-4H3,(H,49,50)
InChIKeyXLWCCUDULZRZFJ-UHFFFAOYSA-N
XLogP9.52
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.59
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid (CID 87892981) is 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid is CCC(C)C(C(=O)Oc1c(F)cc2c(c1F)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc(F)c(O)c(F)c12.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is XLWCCUDULZRZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Cl2F4N2O7/c1-5-17(2)30(31-19(4)48(39(53)21-8-12-23(42)13-9-21)28-15-25(43)36(51)34(45)33(28)31)40(54)55-37-26(44)16-27-32(35(37)46)24(14-29(49)50)18(3)47(27)38(52)20-6-10-22(41)11-7-20/h6-13,15-17,30,51H,5,14H2,1-4H3,(H,49,50).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 797.59 g/mol, XLogP of 9.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoyl]oxy-4,6-difluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 87892981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).