(E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

C26H25N5O — CID 162661882

IUPAC(E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCn1c(-c2ccccc2)c(/C=C/C(=O)N2CCN(c3ccncc3)CC2)c2cccnc21
InChIInChI=1S/C26H25N5O/c1-29-25(20-6-3-2-4-7-20)22(23-8-5-13-28-26(23)29)9-10-24(32)31-18-16-30(17-19-31)21-11-14-27-15-12-21/h2-15H,16-19H2,1H3/b10-9+
InChIKeyVEZWAOPTKJQCTA-MDZDMXLPSA-N
MW423.52 g/mol
LogP4.00
Rot. Bonds4

About (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 162661882) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID162661882
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name(E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCn1c(-c2ccccc2)c(/C=C/C(=O)N2CCN(c3ccncc3)CC2)c2cccnc21
InChIInChI=1S/C26H25N5O/c1-29-25(20-6-3-2-4-7-20)22(23-8-5-13-28-26(23)29)9-10-24(32)31-18-16-30(17-19-31)21-11-14-27-15-12-21/h2-15H,16-19H2,1H3/b10-9+
InChIKeyVEZWAOPTKJQCTA-MDZDMXLPSA-N
XLogP4.00
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
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 (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (CID 162661882) is (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is Cn1c(-c2ccccc2)c(/C=C/C(=O)N2CCN(c3ccncc3)CC2)c2cccnc21.
What is the InChIKey of (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is VEZWAOPTKJQCTA-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H25N5O/c1-29-25(20-6-3-2-4-7-20)22(23-8-5-13-28-26(23)29)9-10-24(32)31-18-16-30(17-19-31)21-11-14-27-15-12-21/h2-15H,16-19H2,1H3/b10-9+.
What are the key properties of (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 423.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 162661882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).