ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate

C32H37N3O6 — CID 155195160

IUPACethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate
SMILESCCOC(=O)c1cc(OCC)c(-n2cc(C(O)(C3CC3)C3CC3)c3ncc(-c4c(C)noc4C)cc32)c(OCC)c1
InChIInChI=1S/C32H37N3O6/c1-6-38-26-14-20(31(36)40-8-3)15-27(39-7-2)30(26)35-17-24(32(37,22-9-10-22)23-11-12-23)29-25(35)13-21(16-33-29)28-18(4)34-41-19(28)5/h13-17,22-23,37H,6-12H2,1-5H3
InChIKeyIHOGWDLMWPQCDS-UHFFFAOYSA-N
MW559.66 g/mol
LogP6.28
Rot. Bonds11

About ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate

ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate (PubChem CID 155195160) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate
PubChem CID155195160
Molecular FormulaC32H37N3O6
Molecular Weight559.66 g/mol
Exact Mass559.27
IUPAC Nameethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate
SMILESCCOC(=O)c1cc(OCC)c(-n2cc(C(O)(C3CC3)C3CC3)c3ncc(-c4c(C)noc4C)cc32)c(OCC)c1
InChIInChI=1S/C32H37N3O6/c1-6-38-26-14-20(31(36)40-8-3)15-27(39-7-2)30(26)35-17-24(32(37,22-9-10-22)23-11-12-23)29-25(35)13-21(16-33-29)28-18(4)34-41-19(28)5/h13-17,22-23,37H,6-12H2,1-5H3
InChIKeyIHOGWDLMWPQCDS-UHFFFAOYSA-N
XLogP6.28
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate?
The IUPAC name of ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate (CID 155195160) is ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate.
What is the SMILES notation for ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate?
The canonical SMILES for ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate is CCOC(=O)c1cc(OCC)c(-n2cc(C(O)(C3CC3)C3CC3)c3ncc(-c4c(C)noc4C)cc32)c(OCC)c1.
What is the InChIKey of ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate?
The InChIKey is IHOGWDLMWPQCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-6-38-26-14-20(31(36)40-8-3)15-27(39-7-2)30(26)35-17-24(32(37,22-9-10-22)23-11-12-23)29-25(35)13-21(16-33-29)28-18(4)34-41-19(28)5/h13-17,22-23,37H,6-12H2,1-5H3.
What are the key properties of ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate?
ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate has a molecular weight of 559.66 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[dicyclopropyl(hydroxy)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoate is sourced from PubChem (CID 155195160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).