(2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

C26H23FN2O5 — CID 44561817

IUPAC(2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIInChI=1S/C26H23FN2O5/c1-15-23(24(30)18-7-9-19(33-3)10-8-18)20-5-4-12-28-25(20)29(15)14-17-6-11-21(27)22(13-17)34-16(2)26(31)32/h4-13,16H,14H2,1-3H3,(H,31,32)/t16-/m0/s1
InChIKeyVJKZWCDPQVJZPN-INIZCTEOSA-N
MW462.48 g/mol
LogP4.62
Rot. Bonds8

About (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 44561817) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID44561817
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Name(2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
InChIInChI=1S/C26H23FN2O5/c1-15-23(24(30)18-7-9-19(33-3)10-8-18)20-5-4-12-28-25(20)29(15)14-17-6-11-21(27)22(13-17)34-16(2)26(31)32/h4-13,16H,14H2,1-3H3,(H,31,32)/t16-/m0/s1
InChIKeyVJKZWCDPQVJZPN-INIZCTEOSA-N
XLogP4.62
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid (CID 44561817) is (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(C(=O)c2c(C)n(Cc3ccc(F)c(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1.
What is the InChIKey of (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is VJKZWCDPQVJZPN-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-15-23(24(30)18-7-9-19(33-3)10-8-18)20-5-4-12-28-25(20)29(15)14-17-6-11-21(27)22(13-17)34-16(2)26(31)32/h4-13,16H,14H2,1-3H3,(H,31,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 462.48 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoro-5-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 44561817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).