[1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate

C23H17ClN2O6 — CID 23514019

IUPAC[1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1c(C(=O)C(=O)NC1=CC(=O)OC1)cn2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O6/c1-13(27)32-19-4-2-3-18-21(19)17(11-26(18)10-14-5-7-15(24)8-6-14)22(29)23(30)25-16-9-20(28)31-12-16/h2-9,11H,10,12H2,1H3,(H,25,30)
InChIKeyBRUIXWYZNHIKMH-UHFFFAOYSA-N
MW452.85 g/mol
LogP3.01
Rot. Bonds6

About [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate

[1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate (PubChem CID 23514019) has the molecular formula C23H17ClN2O6 and a molecular weight of 452.85 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate
PubChem CID23514019
Molecular FormulaC23H17ClN2O6
Molecular Weight452.85 g/mol
Exact Mass452.08
IUPAC Name[1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate
SMILESCC(=O)Oc1cccc2c1c(C(=O)C(=O)NC1=CC(=O)OC1)cn2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O6/c1-13(27)32-19-4-2-3-18-21(19)17(11-26(18)10-14-5-7-15(24)8-6-14)22(29)23(30)25-16-9-20(28)31-12-16/h2-9,11H,10,12H2,1H3,(H,25,30)
InChIKeyBRUIXWYZNHIKMH-UHFFFAOYSA-N
XLogP3.01
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate (CID 23514019) is [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate is CC(=O)Oc1cccc2c1c(C(=O)C(=O)NC1=CC(=O)OC1)cn2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate?
The InChIKey is BRUIXWYZNHIKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O6/c1-13(27)32-19-4-2-3-18-21(19)17(11-26(18)10-14-5-7-15(24)8-6-14)22(29)23(30)25-16-9-20(28)31-12-16/h2-9,11H,10,12H2,1H3,(H,25,30).
What are the key properties of [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate?
[1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate has a molecular weight of 452.85 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate is sourced from PubChem (CID 23514019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).