ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine

C22H29N3O — CID 142197386

IUPACethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC/C=C\C(=C/C1=CN(C)C=C(c2cc3cccnc3[nH]2)C1)OCC.CC
InChIInChI=1S/C20H23N3O.C2H6/c1-4-7-18(24-5-2)11-15-10-17(14-23(3)13-15)19-12-16-8-6-9-21-20(16)22-19;1-2/h4,6-9,11-14H,5,10H2,1-3H3,(H,21,22);1-2H3/b7-4-,18-11+;
InChIKeyHVECQAZSCFOSLF-CHIBEZIMSA-N
MW351.49 g/mol
LogP5.65
Rot. Bonds5

About ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine

ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 142197386) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nameethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID142197386
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Nameethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC/C=C\C(=C/C1=CN(C)C=C(c2cc3cccnc3[nH]2)C1)OCC.CC
InChIInChI=1S/C20H23N3O.C2H6/c1-4-7-18(24-5-2)11-15-10-17(14-23(3)13-15)19-12-16-8-6-9-21-20(16)22-19;1-2/h4,6-9,11-14H,5,10H2,1-3H3,(H,21,22);1-2H3/b7-4-,18-11+;
InChIKeyHVECQAZSCFOSLF-CHIBEZIMSA-N
XLogP5.65
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine (CID 142197386) is ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine is C/C=C\C(=C/C1=CN(C)C=C(c2cc3cccnc3[nH]2)C1)OCC.CC.
What is the InChIKey of ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HVECQAZSCFOSLF-CHIBEZIMSA-N. The full InChI is InChI=1S/C20H23N3O.C2H6/c1-4-7-18(24-5-2)11-15-10-17(14-23(3)13-15)19-12-16-8-6-9-21-20(16)22-19;1-2/h4,6-9,11-14H,5,10H2,1-3H3,(H,21,22);1-2H3/b7-4-,18-11+;.
What are the key properties of ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine?
ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 351.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[5-[(1E,3Z)-2-ethoxypenta-1,3-dienyl]-1-methyl-4H-pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 142197386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).