1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one

C21H22N4O — CID 69375076

IUPAC1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)C(=Cc2c[nH]c3ncccc23)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O/c1-24-10-12-25(13-11-24)21(26)19(16-6-3-2-4-7-16)14-17-15-23-20-18(17)8-5-9-22-20/h2-9,14-15H,10-13H2,1H3,(H,22,23)
InChIKeyCHYRGMIKVKWBFP-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.88
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one

1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one (PubChem CID 69375076) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
PubChem CID69375076
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)C(=Cc2c[nH]c3ncccc23)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O/c1-24-10-12-25(13-11-24)21(26)19(16-6-3-2-4-7-16)14-17-15-23-20-18(17)8-5-9-22-20/h2-9,14-15H,10-13H2,1H3,(H,22,23)
InChIKeyCHYRGMIKVKWBFP-UHFFFAOYSA-N
XLogP2.88
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
(Z)-2-(1-methylindol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 18400885
2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69376729
(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 18400612
2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375742
N-[(E)-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658262
2-(3,4-dimethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375111
2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377008
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
N-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475007

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one (CID 69375076) is 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one is CN1CCN(C(=O)C(=Cc2c[nH]c3ncccc23)c2ccccc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The InChIKey is CHYRGMIKVKWBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-24-10-12-25(13-11-24)21(26)19(16-6-3-2-4-7-16)14-17-15-23-20-18(17)8-5-9-22-20/h2-9,14-15H,10-13H2,1H3,(H,22,23).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one has a molecular weight of 346.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 69375076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).