2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid

C27H28ClNO7 — CID 10601885

IUPAC2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid
SMILESCCC(CC)OC(=O)CCC(=O)Oc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClNO7/c1-4-19(5-2)35-25(32)12-13-26(33)36-20-10-11-23-22(14-20)21(15-24(30)31)16(3)29(23)27(34)17-6-8-18(28)9-7-17/h6-11,14,19H,4-5,12-13,15H2,1-3H3,(H,30,31)
InChIKeyHAVNLBBNEXPRRU-UHFFFAOYSA-N
MW513.97 g/mol
LogP5.34
Rot. Bonds10

About 2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid (PubChem CID 10601885) has the molecular formula C27H28ClNO7 and a molecular weight of 513.97 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid
PubChem CID10601885
Molecular FormulaC27H28ClNO7
Molecular Weight513.97 g/mol
Exact Mass513.16
IUPAC Name2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid
SMILESCCC(CC)OC(=O)CCC(=O)Oc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClNO7/c1-4-19(5-2)35-25(32)12-13-26(33)36-20-10-11-23-22(14-20)21(15-24(30)31)16(3)29(23)27(34)17-6-8-18(28)9-7-17/h6-11,14,19H,4-5,12-13,15H2,1-3H3,(H,30,31)
InChIKeyHAVNLBBNEXPRRU-UHFFFAOYSA-N
XLogP5.34
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid (CID 10601885) is 2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid is CCC(CC)OC(=O)CCC(=O)Oc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid?
The InChIKey is HAVNLBBNEXPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO7/c1-4-19(5-2)35-25(32)12-13-26(33)36-20-10-11-23-22(14-20)21(15-24(30)31)16(3)29(23)27(34)17-6-8-18(28)9-7-17/h6-11,14,19H,4-5,12-13,15H2,1-3H3,(H,30,31).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid has a molecular weight of 513.97 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid is sourced from PubChem (CID 10601885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).