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

C25H23N3O — CID 122182262

IUPAC(3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one
SMILESCN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ncccc32)cc1
InChIInChI=1S/C25H23N3O/c1-27(2)21-15-13-19(14-16-21)10-6-11-23-22-12-7-17-26-24(22)28(25(23)29)18-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3/b10-6+,23-11-
InChIKeyIFNYCAWFLUPTCF-NGFKQFCPSA-N
MW381.48 g/mol
LogP4.79
Rot. Bonds5

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

(3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one (PubChem CID 122182262) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one
PubChem CID122182262
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name(3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one
SMILESCN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ncccc32)cc1
InChIInChI=1S/C25H23N3O/c1-27(2)21-15-13-19(14-16-21)10-6-11-23-22-12-7-17-26-24(22)28(25(23)29)18-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3/b10-6+,23-11-
InChIKeyIFNYCAWFLUPTCF-NGFKQFCPSA-N
XLogP4.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one (CID 122182262) is (3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one is CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ncccc32)cc1.
What is the InChIKey of (3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is IFNYCAWFLUPTCF-NGFKQFCPSA-N. The full InChI is InChI=1S/C25H23N3O/c1-27(2)21-15-13-19(14-16-21)10-6-11-23-22-12-7-17-26-24(22)28(25(23)29)18-20-8-4-3-5-9-20/h3-17H,18H2,1-2H3/b10-6+,23-11-.
What are the key properties of (3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one?
(3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 381.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 122182262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).