4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid

C22H15Cl2N3O3 — CID 11362681

IUPAC4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2ncc(-c3ccc(Cl)cc3)cn2)c2ccc(Cl)cc12
InChIInChI=1S/C22H15Cl2N3O3/c23-15-3-1-13(2-4-15)14-10-25-22(26-11-14)27-12-18(20(28)7-8-21(29)30)17-9-16(24)5-6-19(17)27/h1-6,9-12H,7-8H2,(H,29,30)
InChIKeyCTOVSUBYQUUXAI-UHFFFAOYSA-N
MW440.29 g/mol
LogP5.44
Rot. Bonds6

About 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid

4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11362681) has the molecular formula C22H15Cl2N3O3 and a molecular weight of 440.29 g/mol. Its IUPAC name is 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11362681
Molecular FormulaC22H15Cl2N3O3
Molecular Weight440.29 g/mol
Exact Mass439.05
IUPAC Name4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2ncc(-c3ccc(Cl)cc3)cn2)c2ccc(Cl)cc12
InChIInChI=1S/C22H15Cl2N3O3/c23-15-3-1-13(2-4-15)14-10-25-22(26-11-14)27-12-18(20(28)7-8-21(29)30)17-9-16(24)5-6-19(17)27/h1-6,9-12H,7-8H2,(H,29,30)
InChIKeyCTOVSUBYQUUXAI-UHFFFAOYSA-N
XLogP5.44
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.29
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11362681) is 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2ncc(-c3ccc(Cl)cc3)cn2)c2ccc(Cl)cc12.
What is the InChIKey of 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is CTOVSUBYQUUXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3/c23-15-3-1-13(2-4-15)14-10-25-22(26-11-14)27-12-18(20(28)7-8-21(29)30)17-9-16(24)5-6-19(17)27/h1-6,9-12H,7-8H2,(H,29,30).
What are the key properties of 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 440.29 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11362681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).