(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one

C26H28N2O3 — CID 67806738

IUPAC(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one
SMILESCOc1cc2[nH]c3c(c2cc1OC)C/C(=C\C1CCN(Cc2ccccc2)CC1)C3=O
InChIInChI=1S/C26H28N2O3/c1-30-23-14-20-21-13-19(26(29)25(21)27-22(20)15-24(23)31-2)12-17-8-10-28(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17,27H,8-11,13,16H2,1-2H3/b19-12+
InChIKeyVXEPZTCDBFPUAO-XDHOZWIPSA-N
MW416.52 g/mol
LogP4.76
Rot. Bonds5

About (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one

(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one (PubChem CID 67806738) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one.

Molecular Properties

Compound Name(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one
PubChem CID67806738
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one
SMILESCOc1cc2[nH]c3c(c2cc1OC)C/C(=C\C1CCN(Cc2ccccc2)CC1)C3=O
InChIInChI=1S/C26H28N2O3/c1-30-23-14-20-21-13-19(26(29)25(21)27-22(20)15-24(23)31-2)12-17-8-10-28(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17,27H,8-11,13,16H2,1-2H3/b19-12+
InChIKeyVXEPZTCDBFPUAO-XDHOZWIPSA-N
XLogP4.76
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-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 (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one?
The IUPAC name of (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one (CID 67806738) is (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one.
What is the SMILES notation for (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one?
The canonical SMILES for (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one is COc1cc2[nH]c3c(c2cc1OC)C/C(=C\C1CCN(Cc2ccccc2)CC1)C3=O.
What is the InChIKey of (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one?
The InChIKey is VXEPZTCDBFPUAO-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-30-23-14-20-21-13-19(26(29)25(21)27-22(20)15-24(23)31-2)12-17-8-10-28(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17,27H,8-11,13,16H2,1-2H3/b19-12+.
What are the key properties of (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one?
(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one has a molecular weight of 416.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one is sourced from PubChem (CID 67806738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).