3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid

C20H18Cl2N2O4 — CID 10295691

IUPAC3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(NC(=O)CC(=O)O)cc3Cl)cc12
InChIInChI=1S/C20H18Cl2N2O4/c1-10(2)14-9-23-17-4-3-12(7-13(14)17)28-20-15(21)5-11(6-16(20)22)24-18(25)8-19(26)27/h3-7,9-10,23H,8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyPKYORBPOXFZAAW-UHFFFAOYSA-N
MW421.28 g/mol
LogP5.80
Rot. Bonds6

About 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid

3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid (PubChem CID 10295691) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid
PubChem CID10295691
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(NC(=O)CC(=O)O)cc3Cl)cc12
InChIInChI=1S/C20H18Cl2N2O4/c1-10(2)14-9-23-17-4-3-12(7-13(14)17)28-20-15(21)5-11(6-16(20)22)24-18(25)8-19(26)27/h3-7,9-10,23H,8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyPKYORBPOXFZAAW-UHFFFAOYSA-N
XLogP5.80
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.28
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid (CID 10295691) is 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid is CC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(NC(=O)CC(=O)O)cc3Cl)cc12.
What is the InChIKey of 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid?
The InChIKey is PKYORBPOXFZAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-10(2)14-9-23-17-4-3-12(7-13(14)17)28-20-15(21)5-11(6-16(20)22)24-18(25)8-19(26)27/h3-7,9-10,23H,8H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid?
3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid has a molecular weight of 421.28 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 10295691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).