(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one

C29H29N3O3 — CID 162645083

IUPAC(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one
SMILESCOc1ccc(CN2CCC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)cc1OC
InChIInChI=1S/C29H29N3O3/c1-31-27(21-9-5-4-6-10-21)24(23-12-7-15-30-28(23)31)18-22-11-8-16-32(29(22)33)19-20-13-14-25(34-2)26(17-20)35-3/h4-7,9-10,12-15,17-18H,8,11,16,19H2,1-3H3/b22-18+
InChIKeyRQNGHFSZMBIXBD-RELWKKBWSA-N
MW467.57 g/mol
LogP5.46
Rot. Bonds6

About (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one

(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one (PubChem CID 162645083) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one
PubChem CID162645083
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one
SMILESCOc1ccc(CN2CCC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)cc1OC
InChIInChI=1S/C29H29N3O3/c1-31-27(21-9-5-4-6-10-21)24(23-12-7-15-30-28(23)31)18-22-11-8-16-32(29(22)33)19-20-13-14-25(34-2)26(17-20)35-3/h4-7,9-10,12-15,17-18H,8,11,16,19H2,1-3H3/b22-18+
InChIKeyRQNGHFSZMBIXBD-RELWKKBWSA-N
XLogP5.46
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one (CID 162645083) is (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one is COc1ccc(CN2CCC/C(=C\c3c(-c4ccccc4)n(C)c4ncccc34)C2=O)cc1OC.
What is the InChIKey of (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one?
The InChIKey is RQNGHFSZMBIXBD-RELWKKBWSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-31-27(21-9-5-4-6-10-21)24(23-12-7-15-30-28(23)31)18-22-11-8-16-32(29(22)33)19-20-13-14-25(34-2)26(17-20)35-3/h4-7,9-10,12-15,17-18H,8,11,16,19H2,1-3H3/b22-18+.
What are the key properties of (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one?
(3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one has a molecular weight of 467.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]piperidin-2-one is sourced from PubChem (CID 162645083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).