3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one

C20H21N3O2 — CID 66764671

IUPAC3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(CO)cc2C1=Cc1cc(CN2CC3CC3C2)c[nH]1
InChIInChI=1S/C20H21N3O2/c24-11-12-1-2-19-17(4-12)18(20(25)22-19)6-16-3-13(7-21-16)8-23-9-14-5-15(14)10-23/h1-4,6-7,14-15,21,24H,5,8-11H2,(H,22,25)
InChIKeyQEPSNFALAZXUTM-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.45
Rot. Bonds4

About 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one

3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one (PubChem CID 66764671) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one
PubChem CID66764671
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(CO)cc2C1=Cc1cc(CN2CC3CC3C2)c[nH]1
InChIInChI=1S/C20H21N3O2/c24-11-12-1-2-19-17(4-12)18(20(25)22-19)6-16-3-13(7-21-16)8-23-9-14-5-15(14)10-23/h1-4,6-7,14-15,21,24H,5,8-11H2,(H,22,25)
InChIKeyQEPSNFALAZXUTM-UHFFFAOYSA-N
XLogP2.45
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one?
The IUPAC name of 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one (CID 66764671) is 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one.
What is the SMILES notation for 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one?
The canonical SMILES for 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one is O=C1Nc2ccc(CO)cc2C1=Cc1cc(CN2CC3CC3C2)c[nH]1.
What is the InChIKey of 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one?
The InChIKey is QEPSNFALAZXUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-11-12-1-2-19-17(4-12)18(20(25)22-19)6-16-3-13(7-21-16)8-23-9-14-5-15(14)10-23/h1-4,6-7,14-15,21,24H,5,8-11H2,(H,22,25).
What are the key properties of 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one?
3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one has a molecular weight of 335.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one is sourced from PubChem (CID 66764671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).