(2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

C27H26N2O5 — CID 25164555

IUPAC(2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)O)c3)c3nccc(C)c23)cc1
InChIInChI=1S/C27H26N2O5/c1-16-12-13-28-26-23(16)24(25(30)20-8-10-21(33-4)11-9-20)17(2)29(26)15-19-6-5-7-22(14-19)34-18(3)27(31)32/h5-14,18H,15H2,1-4H3,(H,31,32)/t18-/m1/s1
InChIKeyUCKSWAMTUGPTHV-GOSISDBHSA-N
MW458.51 g/mol
LogP4.79
Rot. Bonds8

About (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 25164555) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID25164555
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)O)c3)c3nccc(C)c23)cc1
InChIInChI=1S/C27H26N2O5/c1-16-12-13-28-26-23(16)24(25(30)20-8-10-21(33-4)11-9-20)17(2)29(26)15-19-6-5-7-22(14-19)34-18(3)27(31)32/h5-14,18H,15H2,1-4H3,(H,31,32)/t18-/m1/s1
InChIKeyUCKSWAMTUGPTHV-GOSISDBHSA-N
XLogP4.79
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid
CID 25166141
sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
CID 162310873
2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 18438812
(2R)-2-[4-chloro-3-[[7-(4-chlorobenzoyl)-6-methylpyrrolo[2,3-b]pyrazin-5-yl]methyl]phenoxy]propanoic acid
CID 25165757
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-[3-(4-methylbenzoyl)phenoxy]propanoic acid
CID 3057760
(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
CID 59430819
2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid
CID 10184159
3-[(3-methoxyphenyl)methyl]-2-methylimidazo[4,5-b]pyridine
CID 117166254
(2R)-2-[3-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2-methylbenzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 71711153
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
3-methoxy-N-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]benzamide
CID 53020588

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (CID 25164555) is (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)O)c3)c3nccc(C)c23)cc1.
What is the InChIKey of (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is UCKSWAMTUGPTHV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-12-13-28-26-23(16)24(25(30)20-8-10-21(33-4)11-9-20)17(2)29(26)15-19-6-5-7-22(14-19)34-18(3)27(31)32/h5-14,18H,15H2,1-4H3,(H,31,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 458.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 25164555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).