3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid

C24H23ClN2O4 — CID 10252612

IUPAC3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O
InChIInChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyPAWOPJKHTZCKMT-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.34
Rot. Bonds8

About 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid

3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid (PubChem CID 10252612) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
PubChem CID10252612
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Name3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O
InChIInChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyPAWOPJKHTZCKMT-UHFFFAOYSA-N
XLogP5.34
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid (CID 10252612) is 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid is CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O.
What is the InChIKey of 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
The InChIKey is PAWOPJKHTZCKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid?
3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid has a molecular weight of 438.91 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10252612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).