2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one

C31H30N2O2 — CID 54075094

IUPAC2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one
SMILESO=C1C(=CC2CCN(Cc3ccccc3)CC2)Cn2c1cc1cc(OCc3ccccc3)ccc12
InChIInChI=1S/C31H30N2O2/c34-31-27(17-23-13-15-32(16-14-23)20-24-7-3-1-4-8-24)21-33-29-12-11-28(18-26(29)19-30(31)33)35-22-25-9-5-2-6-10-25/h1-12,17-19,23H,13-16,20-22H2
InChIKeyMJDDXWIQHCUFSV-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.26
Rot. Bonds6

About 2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one

2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one (PubChem CID 54075094) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one
PubChem CID54075094
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one
SMILESO=C1C(=CC2CCN(Cc3ccccc3)CC2)Cn2c1cc1cc(OCc3ccccc3)ccc12
InChIInChI=1S/C31H30N2O2/c34-31-27(17-23-13-15-32(16-14-23)20-24-7-3-1-4-8-24)21-33-29-12-11-28(18-26(29)19-30(31)33)35-22-25-9-5-2-6-10-25/h1-12,17-19,23H,13-16,20-22H2
InChIKeyMJDDXWIQHCUFSV-UHFFFAOYSA-N
XLogP6.26
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.26
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]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one (CID 54075094) is 2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one is O=C1C(=CC2CCN(Cc3ccccc3)CC2)Cn2c1cc1cc(OCc3ccccc3)ccc12.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one?
The InChIKey is MJDDXWIQHCUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2/c34-31-27(17-23-13-15-32(16-14-23)20-24-7-3-1-4-8-24)21-33-29-12-11-28(18-26(29)19-30(31)33)35-22-25-9-5-2-6-10-25/h1-12,17-19,23H,13-16,20-22H2.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one?
2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one has a molecular weight of 462.59 g/mol, XLogP of 6.26, 6 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]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one is sourced from PubChem (CID 54075094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).