2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid

C38H28Cl2F2N2O7 — CID 69485187

IUPAC2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid
SMILESCCC(C(=O)Oc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)c(F)c1)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12
InChIInChI=1S/C38H28Cl2F2N2O7/c1-4-24(35-19(3)44(33-11-7-22(45)15-27(33)35)37(49)21-6-10-29(40)31(42)14-21)38(50)51-23-8-12-32-26(16-23)25(17-34(46)47)18(2)43(32)36(48)20-5-9-28(39)30(41)13-20/h5-16,24,45H,4,17H2,1-3H3,(H,46,47)
InChIKeyVNIQXAPKGNHLAB-UHFFFAOYSA-N
MW733.55 g/mol
LogP8.61
Rot. Bonds8

About 2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid

2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid (PubChem CID 69485187) has the molecular formula C38H28Cl2F2N2O7 and a molecular weight of 733.55 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid
PubChem CID69485187
Molecular FormulaC38H28Cl2F2N2O7
Molecular Weight733.55 g/mol
Exact Mass732.12
IUPAC Name2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid
SMILESCCC(C(=O)Oc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)c(F)c1)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12
InChIInChI=1S/C38H28Cl2F2N2O7/c1-4-24(35-19(3)44(33-11-7-22(45)15-27(33)35)37(49)21-6-10-29(40)31(42)14-21)38(50)51-23-8-12-32-26(16-23)25(17-34(46)47)18(2)43(32)36(48)20-5-9-28(39)30(41)13-20/h5-16,24,45H,4,17H2,1-3H3,(H,46,47)
InChIKeyVNIQXAPKGNHLAB-UHFFFAOYSA-N
XLogP8.61
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.55
LogP ≤ 58.61
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-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid (CID 69485187) is 2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid is CCC(C(=O)Oc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)c(F)c1)c1c(C)n(C(=O)c2ccc(Cl)c(F)c2)c2ccc(O)cc12.
What is the InChIKey of 2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid?
The InChIKey is VNIQXAPKGNHLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2F2N2O7/c1-4-24(35-19(3)44(33-11-7-22(45)15-27(33)35)37(49)21-6-10-29(40)31(42)14-21)38(50)51-23-8-12-32-26(16-23)25(17-34(46)47)18(2)43(32)36(48)20-5-9-28(39)30(41)13-20/h5-16,24,45H,4,17H2,1-3H3,(H,46,47).
What are the key properties of 2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid?
2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid has a molecular weight of 733.55 g/mol, XLogP of 8.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-fluorobenzoyl)-5-[2-[1-(4-chloro-3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 69485187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).