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

C26H24N2O5 — CID 44561770

IUPAC(2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[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)c3ncccc23)cc1
InChIInChI=1S/C26H24N2O5/c1-16-23(24(29)19-9-11-20(32-3)12-10-19)22-8-5-13-27-25(22)28(16)15-18-6-4-7-21(14-18)33-17(2)26(30)31/h4-14,17H,15H2,1-3H3,(H,30,31)/t17-/m1/s1
InChIKeyOMBSMQLLFJMMRZ-QGZVFWFLSA-N
MW444.49 g/mol
LogP4.48
Rot. Bonds8

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

(2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 44561770) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID44561770
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[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)c3ncccc23)cc1
InChIInChI=1S/C26H24N2O5/c1-16-23(24(29)19-9-11-20(32-3)12-10-19)22-8-5-13-27-25(22)28(16)15-18-6-4-7-21(14-18)33-17(2)26(30)31/h4-14,17H,15H2,1-3H3,(H,30,31)/t17-/m1/s1
InChIKeyOMBSMQLLFJMMRZ-QGZVFWFLSA-N
XLogP4.48
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (CID 44561770) is (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[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)c3ncccc23)cc1.
What is the InChIKey of (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is OMBSMQLLFJMMRZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-23(24(29)19-9-11-20(32-3)12-10-19)22-8-5-13-27-25(22)28(16)15-18-6-4-7-21(14-18)33-17(2)26(30)31/h4-14,17H,15H2,1-3H3,(H,30,31)/t17-/m1/s1.
What are the key properties of (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 444.49 g/mol, XLogP of 4.48, 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-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 44561770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).