4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid

C28H31N3O5 — CID 158302135

IUPAC4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(OCC)c1-n1cc(CC2CCC2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C28H31N3O5/c1-5-34-23-12-19(28(32)33)13-24(35-6-2)27(23)31-15-21(10-18-8-7-9-18)26-22(31)11-20(14-29-26)25-16(3)30-36-17(25)4/h11-15,18H,5-10H2,1-4H3,(H,32,33)
InChIKeyGMPUBJBUZPRWCA-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.14
Rot. Bonds9

About 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid

4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid (PubChem CID 158302135) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid.

Molecular Properties

Compound Name4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid
PubChem CID158302135
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(OCC)c1-n1cc(CC2CCC2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C28H31N3O5/c1-5-34-23-12-19(28(32)33)13-24(35-6-2)27(23)31-15-21(10-18-8-7-9-18)26-22(31)11-20(14-29-26)25-16(3)30-36-17(25)4/h11-15,18H,5-10H2,1-4H3,(H,32,33)
InChIKeyGMPUBJBUZPRWCA-UHFFFAOYSA-N
XLogP6.14
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid
CID 161322780
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
methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059458
2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid
CID 118059501
3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 159913327
4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118059485
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methyl]-N-methylpiperidine-1-carboxamide
CID 134344637
4-[1-(cyclobutylmethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 121375947
1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxyphenyl]ethenol
CID 90449035
7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
CID 122688418
4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118059473
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060196

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid?
The IUPAC name of 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid (CID 158302135) is 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid.
What is the SMILES notation for 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid?
The canonical SMILES for 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid is CCOc1cc(C(=O)O)cc(OCC)c1-n1cc(CC2CCC2)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid?
The InChIKey is GMPUBJBUZPRWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-5-34-23-12-19(28(32)33)13-24(35-6-2)27(23)31-15-21(10-18-8-7-9-18)26-22(31)11-20(14-29-26)25-16(3)30-36-17(25)4/h11-15,18H,5-10H2,1-4H3,(H,32,33).
What are the key properties of 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid?
4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid has a molecular weight of 489.57 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid is sourced from PubChem (CID 158302135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).