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

C26H24N2O5 — CID 25166141

IUPAC(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ccncc23)cc1
InChIInChI=1S/C26H24N2O5/c1-16-24(25(29)19-7-9-20(32-3)10-8-19)22-14-27-12-11-23(22)28(16)15-18-5-4-6-21(13-18)33-17(2)26(30)31/h4-14,17H,15H2,1-3H3,(H,30,31)/t17-/m0/s1
InChIKeyZKKNMLZUQRVKCK-KRWDZBQOSA-N
MW444.49 g/mol
LogP4.48
Rot. Bonds8

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

(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 25166141) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID25166141
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ccncc23)cc1
InChIInChI=1S/C26H24N2O5/c1-16-24(25(29)19-7-9-20(32-3)10-8-19)22-14-27-12-11-23(22)28(16)15-18-5-4-6-21(13-18)33-17(2)26(30)31/h4-14,17H,15H2,1-3H3,(H,30,31)/t17-/m0/s1
InChIKeyZKKNMLZUQRVKCK-KRWDZBQOSA-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

Analyze (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[3-[[3-(4-methoxybenzoyl)-2,4-dimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]phenoxy]propanoic acid
CID 25164555
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-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
CID 59430819
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 144948569
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
6-methoxy-9-[(3-methoxyphenyl)methyl]pyrido[3,4-b]indole
CID 134505246
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-(5-pyridin-4-yl-1,3-thiazol-2-yl)methanone
CID 91469867
(1-ethyl-2-methylindol-3-yl)-(4-methoxyphenyl)methanone
CID 71679096
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid (CID 25166141) is (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ccncc23)cc1.
What is the InChIKey of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is ZKKNMLZUQRVKCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-24(25(29)19-7-9-20(32-3)10-8-19)22-14-27-12-11-23(22)28(16)15-18-5-4-6-21(13-18)33-17(2)26(30)31/h4-14,17H,15H2,1-3H3,(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]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 (2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 25166141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).