5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid

C23H15Cl2N3O4 — CID 68574497

IUPAC5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid
SMILESCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(-c4cc(C(=O)O)no4)ccc3n(C)c21
InChIInChI=1S/C23H15Cl2N3O4/c1-27-19-6-3-11(20-10-18(23(30)31)26-32-20)7-14(19)15-9-16(22(29)28(2)21(15)27)13-5-4-12(24)8-17(13)25/h3-10H,1-2H3,(H,30,31)
InChIKeyRLPIWTMYVPRMHI-UHFFFAOYSA-N
MW468.30 g/mol
LogP5.36
Rot. Bonds3

About 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid

5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 68574497) has the molecular formula C23H15Cl2N3O4 and a molecular weight of 468.30 g/mol. Its IUPAC name is 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID68574497
Molecular FormulaC23H15Cl2N3O4
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid
SMILESCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(-c4cc(C(=O)O)no4)ccc3n(C)c21
InChIInChI=1S/C23H15Cl2N3O4/c1-27-19-6-3-11(20-10-18(23(30)31)26-32-20)7-14(19)15-9-16(22(29)28(2)21(15)27)13-5-4-12(24)8-17(13)25/h3-10H,1-2H3,(H,30,31)
InChIKeyRLPIWTMYVPRMHI-UHFFFAOYSA-N
XLogP5.36
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid
CID 66997631
5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid
CID 69181615
6-acetyl-3-(2,4-dichlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
CID 66997309
3-(2,4-dichlorophenyl)-6-(1,5-dimethylpyrazol-3-yl)-1,9-dimethylpyrido[2,3-b]indol-2-one
CID 66998234
3-(2,4-dichlorophenyl)-1,9-dimethyl-6-(4-methyl-1H-pyrazol-5-yl)pyrido[2,3-b]indol-2-one
CID 66997918
[4-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,3-oxazol-2-yl]methyl 2,2-dimethylpropanoate
CID 66998452
1-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-(dimethylamino)butane-1,3-dione
CID 66998305
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,2-oxazole-3-carboxylic acid
CID 82500452
3-(2,4-dichlorophenyl)-1-methyl-6-(1-methylpyrazol-3-yl)-9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-2-one
CID 66998432
5-(4-chloro-1-methylindol-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117443276
[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 1093829

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid (CID 68574497) is 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid is Cn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(-c4cc(C(=O)O)no4)ccc3n(C)c21.
What is the InChIKey of 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is RLPIWTMYVPRMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O4/c1-27-19-6-3-11(20-10-18(23(30)31)26-32-20)7-14(19)15-9-16(22(29)28(2)21(15)27)13-5-4-12(24)8-17(13)25/h3-10H,1-2H3,(H,30,31).
What are the key properties of 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid?
5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 468.30 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 68574497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).