(3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C26H26ClN3O4 — CID 168947569

IUPAC(3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(C/C=C/COCc2cccc(Cl)c2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C26H26ClN3O4/c1-17(11-24(32)33)10-23(31)25-21-13-19(14-28)15-29-26(21)30(2)22(25)8-3-4-9-34-16-18-6-5-7-20(27)12-18/h3-7,12-13,15,17H,8-11,16H2,1-2H3,(H,32,33)/b4-3+/t17-/m0/s1
InChIKeyLRGGTKVQZZZDDS-IDOMTICXSA-N
MW479.96 g/mol
LogP5.10
Rot. Bonds11

About (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947569) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947569
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name(3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(C/C=C/COCc2cccc(Cl)c2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C26H26ClN3O4/c1-17(11-24(32)33)10-23(31)25-21-13-19(14-28)15-29-26(21)30(2)22(25)8-3-4-9-34-16-18-6-5-7-20(27)12-18/h3-7,12-13,15,17H,8-11,16H2,1-2H3,(H,32,33)/b4-3+/t17-/m0/s1
InChIKeyLRGGTKVQZZZDDS-IDOMTICXSA-N
XLogP5.10
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947536
5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947204
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
CID 168947504
5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947583
(3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide
CID 168947517
5-[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2-hydroxyethyl)-5-isocyanopyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 176742164
5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-(2,3-dihydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947576
(3R)-5-[5-chloro-2-[4-[(4-fluorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947697
(3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 168947299
5-[5-cyano-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947096
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile
CID 10687830

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947569) is (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(C/C=C/COCc2cccc(Cl)c2)n(C)c2ncc(C#N)cc12.
What is the InChIKey of (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is LRGGTKVQZZZDDS-IDOMTICXSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-17(11-24(32)33)10-23(31)25-21-13-19(14-28)15-29-26(21)30(2)22(25)8-3-4-9-34-16-18-6-5-7-20(27)12-18/h3-7,12-13,15,17H,8-11,16H2,1-2H3,(H,32,33)/b4-3+/t17-/m0/s1.
What are the key properties of (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 479.96 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[2-[(E)-4-[(3-chlorophenyl)methoxy]but-2-enyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).