(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

C18H22N4O3 — CID 122705642

IUPAC(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@@H](C)O)CC3)cc12
InChIInChI=1S/C18H22N4O3/c1-12(23)3-4-14-10-19-17-16(14)9-15(11-20-17)21-5-7-22(8-6-21)18(25)13(2)24/h3-4,9-11,13,24H,5-8H2,1-2H3,(H,19,20)/b4-3+/t13-/m1/s1
InChIKeyDPZPTSJJFXRUFV-ITDFMYJTSA-N
MW342.40 g/mol
LogP1.19
Rot. Bonds4

About (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (PubChem CID 122705642) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
PubChem CID122705642
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@@H](C)O)CC3)cc12
InChIInChI=1S/C18H22N4O3/c1-12(23)3-4-14-10-19-17-16(14)9-15(11-20-17)21-5-7-22(8-6-21)18(25)13(2)24/h3-4,9-11,13,24H,5-8H2,1-2H3,(H,19,20)/b4-3+/t13-/m1/s1
InChIKeyDPZPTSJJFXRUFV-ITDFMYJTSA-N
XLogP1.19
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
CID 122705647
(E)-3-[5-[4-(3-hydroxybutanoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267975
(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705577
tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate
CID 161017486
3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 118267505
N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide
CID 118265385
(E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 166513152
3-ethenyl-5-(3-ethenylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine
CID 153394403
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69010992
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
4-[3-(3-amino-3-oxoprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxypropyl)benzamide
CID 123843608
3-[5-(6-piperidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123739902

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (CID 122705642) is (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@@H](C)O)CC3)cc12.
What is the InChIKey of (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The InChIKey is DPZPTSJJFXRUFV-ITDFMYJTSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(23)3-4-14-10-19-17-16(14)9-15(11-20-17)21-5-7-22(8-6-21)18(25)13(2)24/h3-4,9-11,13,24H,5-8H2,1-2H3,(H,19,20)/b4-3+/t13-/m1/s1.
What are the key properties of (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one has a molecular weight of 342.40 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is sourced from PubChem (CID 122705642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).