(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one

C26H25N3O2 — CID 122182263

IUPAC(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1ccc(CN2C(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)c3cccnc32)cc1
InChIInChI=1S/C26H25N3O2/c1-28(2)21-13-9-19(10-14-21)6-4-7-24-23-8-5-17-27-25(23)29(26(24)30)18-20-11-15-22(31-3)16-12-20/h4-17H,18H2,1-3H3/b6-4+,24-7-
InChIKeyWDTNBJBLHDLYQM-QAUBOBILSA-N
MW411.51 g/mol
LogP4.80
Rot. Bonds6

About (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one

(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one (PubChem CID 122182263) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one
PubChem CID122182263
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1ccc(CN2C(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)c3cccnc32)cc1
InChIInChI=1S/C26H25N3O2/c1-28(2)21-13-9-19(10-14-21)6-4-7-24-23-8-5-17-27-25(23)29(26(24)30)18-20-11-15-22(31-3)16-12-20/h4-17H,18H2,1-3H3/b6-4+,24-7-
InChIKeyWDTNBJBLHDLYQM-QAUBOBILSA-N
XLogP4.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one (CID 122182263) is (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one is COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)c3cccnc32)cc1.
What is the InChIKey of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is WDTNBJBLHDLYQM-QAUBOBILSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-28(2)21-13-9-19(10-14-21)6-4-7-24-23-8-5-17-27-25(23)29(26(24)30)18-20-11-15-22(31-3)16-12-20/h4-17H,18H2,1-3H3/b6-4+,24-7-.
What are the key properties of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one?
(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 411.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 122182263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).