5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C27H31N3O4 — CID 168947536

IUPAC5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCOCCc2ccccc2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C27H31N3O4/c1-19(15-25(32)33)14-24(31)26-22-16-21(17-28)18-29-27(22)30(2)23(26)10-6-7-12-34-13-11-20-8-4-3-5-9-20/h3-5,8-9,16,18-19H,6-7,10-15H2,1-2H3,(H,32,33)
InChIKeyCYQFHYSPXVCDBV-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.71
Rot. Bonds13

About 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947536) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947536
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCOCCc2ccccc2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C27H31N3O4/c1-19(15-25(32)33)14-24(31)26-22-16-21(17-28)18-29-27(22)30(2)23(26)10-6-7-12-34-13-11-20-8-4-3-5-9-20/h3-5,8-9,16,18-19H,6-7,10-15H2,1-2H3,(H,32,33)
InChIKeyCYQFHYSPXVCDBV-UHFFFAOYSA-N
XLogP4.71
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(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
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
(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-[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
5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588221
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile
CID 168947533
3-[4-(2-phenylethoxy)butanoylamino]butanoic acid
CID 119220650
(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947289

Frequently Asked Questions

What is the IUPAC name of 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947536) is 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCOCCc2ccccc2)n(C)c2ncc(C#N)cc12.
What is the InChIKey of 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is CYQFHYSPXVCDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-19(15-25(32)33)14-24(31)26-22-16-21(17-28)18-29-27(22)30(2)23(26)10-6-7-12-34-13-11-20-8-4-3-5-9-20/h3-5,8-9,16,18-19H,6-7,10-15H2,1-2H3,(H,32,33).
What are the key properties of 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-cyano-1-methyl-2-[4-(2-phenylethoxy)butyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).