3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

C28H25N5O4 — CID 69374513

IUPAC3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2ncc(NC(=O)Cc3ccc(N4CCC(O)C4=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C28H25N5O4/c29-26(36)22(18-4-2-1-3-5-18)13-19-15-30-27-23(19)14-20(16-31-27)32-25(35)12-17-6-8-21(9-7-17)33-11-10-24(34)28(33)37/h1-9,13-16,24,34H,10-12H2,(H2,29,36)(H,30,31)(H,32,35)
InChIKeyIWWKVSQXQYGTSX-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.87
Rot. Bonds7

About 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (PubChem CID 69374513) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
PubChem CID69374513
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2ncc(NC(=O)Cc3ccc(N4CCC(O)C4=O)cc3)cc12)c1ccccc1
InChIInChI=1S/C28H25N5O4/c29-26(36)22(18-4-2-1-3-5-18)13-19-15-30-27-23(19)14-20(16-31-27)32-25(35)12-17-6-8-21(9-7-17)33-11-10-24(34)28(33)37/h1-9,13-16,24,34H,10-12H2,(H2,29,36)(H,30,31)(H,32,35)
InChIKeyIWWKVSQXQYGTSX-UHFFFAOYSA-N
XLogP2.87
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The IUPAC name of 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (CID 69374513) is 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The canonical SMILES for 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is NC(=O)C(=Cc1c[nH]c2ncc(NC(=O)Cc3ccc(N4CCC(O)C4=O)cc3)cc12)c1ccccc1.
What is the InChIKey of 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The InChIKey is IWWKVSQXQYGTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c29-26(36)22(18-4-2-1-3-5-18)13-19-15-30-27-23(19)14-20(16-31-27)32-25(35)12-17-6-8-21(9-7-17)33-11-10-24(34)28(33)37/h1-9,13-16,24,34H,10-12H2,(H2,29,36)(H,30,31)(H,32,35).
What are the key properties of 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide has a molecular weight of 495.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 69374513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).