(2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide

C22H21N3O — CID 143514289

IUPAC(2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide
SMILESC=C/C(=C\C=C/C)C(=O)NCc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C22H21N3O/c1-3-5-6-17(4-2)22(26)25-15-16-7-9-18(10-8-16)19-11-13-23-21-20(19)12-14-24-21/h3-14H,2,15H2,1H3,(H,23,24)(H,25,26)/b5-3-,17-6+
InChIKeyGKHZESJGZPFQKK-UCHPOWPESA-N
MW343.43 g/mol
LogP4.53
Rot. Bonds6

About (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide

(2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide (PubChem CID 143514289) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide
PubChem CID143514289
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide
SMILESC=C/C(=C\C=C/C)C(=O)NCc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C22H21N3O/c1-3-5-6-17(4-2)22(26)25-15-16-7-9-18(10-8-16)19-11-13-23-21-20(19)12-14-24-21/h3-14H,2,15H2,1H3,(H,23,24)(H,25,26)/b5-3-,17-6+
InChIKeyGKHZESJGZPFQKK-UCHPOWPESA-N
XLogP4.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide?
The IUPAC name of (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide (CID 143514289) is (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide is C=C/C(=C\C=C/C)C(=O)NCc1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide?
The InChIKey is GKHZESJGZPFQKK-UCHPOWPESA-N. The full InChI is InChI=1S/C22H21N3O/c1-3-5-6-17(4-2)22(26)25-15-16-7-9-18(10-8-16)19-11-13-23-21-20(19)12-14-24-21/h3-14H,2,15H2,1H3,(H,23,24)(H,25,26)/b5-3-,17-6+.
What are the key properties of (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide?
(2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide has a molecular weight of 343.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]hexa-2,4-dienamide is sourced from PubChem (CID 143514289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).