(2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

C27H26N2O5 — CID 25165560

IUPAC(2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-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)c3nc(C)ccc23)cc1
InChIInChI=1S/C27H26N2O5/c1-16-8-13-23-24(25(30)20-9-11-21(33-4)12-10-20)17(2)29(26(23)28-16)15-19-6-5-7-22(14-19)34-18(3)27(31)32/h5-14,18H,15H2,1-4H3,(H,31,32)/t18-/m0/s1
InChIKeyJJDKIMFXBUCKOH-SFHVURJKSA-N
MW458.51 g/mol
LogP4.79
Rot. Bonds8

About (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 25165560) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID25165560
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-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)c3nc(C)ccc23)cc1
InChIInChI=1S/C27H26N2O5/c1-16-8-13-23-24(25(30)20-9-11-21(33-4)12-10-20)17(2)29(26(23)28-16)15-19-6-5-7-22(14-19)34-18(3)27(31)32/h5-14,18H,15H2,1-4H3,(H,31,32)/t18-/m0/s1
InChIKeyJJDKIMFXBUCKOH-SFHVURJKSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (CID 25165560) is (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-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)c3nc(C)ccc23)cc1.
What is the InChIKey of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is JJDKIMFXBUCKOH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-8-13-23-24(25(30)20-9-11-21(33-4)12-10-20)17(2)29(26(23)28-16)15-19-6-5-7-22(14-19)34-18(3)27(31)32/h5-14,18H,15H2,1-4H3,(H,31,32)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-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 (2S)-2-[3-[[3-(4-methoxybenzoyl)-2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 25165560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).