[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C27H25N3O6 — CID 55327053

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)ccc1OCc1c(C)noc1C
InChIInChI=1S/C27H25N3O6/c1-17-22(18(2)36-29-17)15-34-25-10-9-19(13-26(25)33-3)27(32)35-16-24(31)21-14-30(12-6-11-28)23-8-5-4-7-20(21)23/h4-5,7-10,13-14H,6,12,15-16H2,1-3H3
InChIKeyPJCHCPPCHCXKRL-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.79
Rot. Bonds10

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 55327053) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
PubChem CID55327053
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)ccc1OCc1c(C)noc1C
InChIInChI=1S/C27H25N3O6/c1-17-22(18(2)36-29-17)15-34-25-10-9-19(13-26(25)33-3)27(32)35-16-24(31)21-14-30(12-6-11-28)23-8-5-4-7-20(21)23/h4-5,7-10,13-14H,6,12,15-16H2,1-3H3
InChIKeyPJCHCPPCHCXKRL-UHFFFAOYSA-N
XLogP4.79
TPSA116.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 55327053) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)ccc1OCc1c(C)noc1C.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The InChIKey is PJCHCPPCHCXKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-17-22(18(2)36-29-17)15-34-25-10-9-19(13-26(25)33-3)27(32)35-16-24(31)21-14-30(12-6-11-28)23-8-5-4-7-20(21)23/h4-5,7-10,13-14H,6,12,15-16H2,1-3H3.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 487.51 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 55327053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).