(2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid

C24H20ClFN2O4 — CID 25165639

IUPAC(2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F
InChIInChI=1S/C24H20ClFN2O4/c1-14-22(32-18-7-5-17(25)6-8-18)20-4-3-11-27-23(20)28(14)13-16-12-19(9-10-21(16)26)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyGQNSETYZJHTWKU-HNNXBMFYSA-N
MW454.89 g/mol
LogP5.83
Rot. Bonds7

About (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid

(2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid (PubChem CID 25165639) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid
PubChem CID25165639
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name(2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F
InChIInChI=1S/C24H20ClFN2O4/c1-14-22(32-18-7-5-17(25)6-8-18)20-4-3-11-27-23(20)28(14)13-16-12-19(9-10-21(16)26)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyGQNSETYZJHTWKU-HNNXBMFYSA-N
XLogP5.83
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.89
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid (CID 25165639) is (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid is Cc1c(Oc2ccc(Cl)cc2)c2cccnc2n1Cc1cc(O[C@@H](C)C(=O)O)ccc1F.
What is the InChIKey of (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
The InChIKey is GQNSETYZJHTWKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/c1-14-22(32-18-7-5-17(25)6-8-18)20-4-3-11-27-23(20)28(14)13-16-12-19(9-10-21(16)26)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
(2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid has a molecular weight of 454.89 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[3-(4-chlorophenoxy)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]-4-fluorophenoxy]propanoic acid is sourced from PubChem (CID 25165639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).