[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

C28H25Cl2N3O4 — CID 66998452

IUPAC[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
SMILESCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(-c4coc(COC(=O)C(C)(C)C)n4)ccc3n(C)c21
InChIInChI=1S/C28H25Cl2N3O4/c1-28(2,3)27(35)37-14-24-31-22(13-36-24)15-6-9-23-18(10-15)19-12-20(17-8-7-16(29)11-21(17)30)26(34)33(5)25(19)32(23)4/h6-13H,14H2,1-5H3
InChIKeyWMNAZHCZGQNFQU-UHFFFAOYSA-N
MW538.43 g/mol
LogP6.75
Rot. Bonds4

About [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

[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 (PubChem CID 66998452) has the molecular formula C28H25Cl2N3O4 and a molecular weight of 538.43 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID66998452
Molecular FormulaC28H25Cl2N3O4
Molecular Weight538.43 g/mol
Exact Mass537.12
IUPAC Name[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
SMILESCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(-c4coc(COC(=O)C(C)(C)C)n4)ccc3n(C)c21
InChIInChI=1S/C28H25Cl2N3O4/c1-28(2,3)27(35)37-14-24-31-22(13-36-24)15-6-9-23-18(10-15)19-12-20(17-8-7-16(29)11-21(17)30)26(34)33(5)25(19)32(23)4/h6-13H,14H2,1-5H3
InChIKeyWMNAZHCZGQNFQU-UHFFFAOYSA-N
XLogP6.75
TPSA79.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(-c4coc(COC(=O)C(C)(C)C)n4)ccc3n(C)c21.
What is the InChIKey of [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?
The InChIKey is WMNAZHCZGQNFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4/c1-28(2,3)27(35)37-14-24-31-22(13-36-24)15-6-9-23-18(10-15)19-12-20(17-8-7-16(29)11-21(17)30)26(34)33(5)25(19)32(23)4/h6-13H,14H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 538.43 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 66998452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).