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

C39H30Cl2F2N2O7 — CID 69485691

IUPAC2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)cc4)c4cc(F)c(O)cc34)C(C)C)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C39H30Cl2F2N2O7/c1-18(2)35(36-20(4)45(31-16-28(42)32(46)13-27(31)36)38(50)22-7-11-24(41)12-8-22)39(51)52-33-14-26-25(15-34(47)48)19(3)44(30(26)17-29(33)43)37(49)21-5-9-23(40)10-6-21/h5-14,16-18,35,46H,15H2,1-4H3,(H,47,48)
InChIKeyVLFOVOFWKAWSOY-UHFFFAOYSA-N
MW747.58 g/mol
LogP8.85
Rot. Bonds8

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

2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 69485691) has the molecular formula C39H30Cl2F2N2O7 and a molecular weight of 747.58 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid
PubChem CID69485691
Molecular FormulaC39H30Cl2F2N2O7
Molecular Weight747.58 g/mol
Exact Mass746.14
IUPAC Name2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)cc4)c4cc(F)c(O)cc34)C(C)C)c(F)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C39H30Cl2F2N2O7/c1-18(2)35(36-20(4)45(31-16-28(42)32(46)13-27(31)36)38(50)22-7-11-24(41)12-8-22)39(51)52-33-14-26-25(15-34(47)48)19(3)44(30(26)17-29(33)43)37(49)21-5-9-23(40)10-6-21/h5-14,16-18,35,46H,15H2,1-4H3,(H,47,48)
InChIKeyVLFOVOFWKAWSOY-UHFFFAOYSA-N
XLogP8.85
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.58
LogP ≤ 58.85
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-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid (CID 69485691) is 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(OC(=O)C(c3c(C)n(C(=O)c4ccc(Cl)cc4)c4cc(F)c(O)cc34)C(C)C)c(F)cc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is VLFOVOFWKAWSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30Cl2F2N2O7/c1-18(2)35(36-20(4)45(31-16-28(42)32(46)13-27(31)36)38(50)22-7-11-24(41)12-8-22)39(51)52-33-14-26-25(15-34(47)48)19(3)44(30(26)17-29(33)43)37(49)21-5-9-23(40)10-6-21/h5-14,16-18,35,46H,15H2,1-4H3,(H,47,48).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 747.58 g/mol, XLogP of 8.85, 8 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)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 69485691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).