(E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C20H22N4O2 — CID 122705566

IUPAC(E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(OCC(C)C)n1
InChIInChI=1S/C20H22N4O2/c1-12(2)11-26-19-8-15(6-13(3)24-19)16-7-17-14(4-5-18(21)25)9-22-20(17)23-10-16/h4-10,12H,11H2,1-3H3,(H2,21,25)(H,22,23)/b5-4+
InChIKeyDWRWXWWJNAVQAP-SNAWJCMRSA-N
MW350.42 g/mol
LogP3.47
Rot. Bonds6

About (E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 122705566) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID122705566
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(OCC(C)C)n1
InChIInChI=1S/C20H22N4O2/c1-12(2)11-26-19-8-15(6-13(3)24-19)16-7-17-14(4-5-18(21)25)9-22-20(17)23-10-16/h4-10,12H,11H2,1-3H3,(H2,21,25)(H,22,23)/b5-4+
InChIKeyDWRWXWWJNAVQAP-SNAWJCMRSA-N
XLogP3.47
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 122705566) is (E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is Cc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(OCC(C)C)n1.
What is the InChIKey of (E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is DWRWXWWJNAVQAP-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12(2)11-26-19-8-15(6-13(3)24-19)16-7-17-14(4-5-18(21)25)9-22-20(17)23-10-16/h4-10,12H,11H2,1-3H3,(H2,21,25)(H,22,23)/b5-4+.
What are the key properties of (E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 122705566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).