2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one

C25H26N2O2 — CID 54527052

IUPAC2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one
SMILESCOc1ccc2cc3n(c2c1)CC(=CC1CCN(Cc2ccccc2)CC1)C3=O
InChIInChI=1S/C25H26N2O2/c1-29-22-8-7-20-14-24-25(28)21(17-27(24)23(20)15-22)13-18-9-11-26(12-10-18)16-19-5-3-2-4-6-19/h2-8,13-15,18H,9-12,16-17H2,1H3
InChIKeyYTVZIFVWRWQCSM-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.68
Rot. Bonds4

About 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one

2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one (PubChem CID 54527052) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one
PubChem CID54527052
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one
SMILESCOc1ccc2cc3n(c2c1)CC(=CC1CCN(Cc2ccccc2)CC1)C3=O
InChIInChI=1S/C25H26N2O2/c1-29-22-8-7-20-14-24-25(28)21(17-27(24)23(20)15-22)13-18-9-11-26(12-10-18)16-19-5-3-2-4-6-19/h2-8,13-15,18H,9-12,16-17H2,1H3
InChIKeyYTVZIFVWRWQCSM-UHFFFAOYSA-N
XLogP4.68
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one (CID 54527052) is 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one is COc1ccc2cc3n(c2c1)CC(=CC1CCN(Cc2ccccc2)CC1)C3=O.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one?
The InChIKey is YTVZIFVWRWQCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-29-22-8-7-20-14-24-25(28)21(17-27(24)23(20)15-22)13-18-9-11-26(12-10-18)16-19-5-3-2-4-6-19/h2-8,13-15,18H,9-12,16-17H2,1H3.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one?
2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one has a molecular weight of 386.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one is sourced from PubChem (CID 54527052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).