5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C21H25N3O3 — CID 66636334

IUPAC5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCOC1CCN(Cc2c[nH]c(C=C3C(=O)Nc4ccc(CO)cc43)c2)CC1
InChIInChI=1S/C21H25N3O3/c1-27-17-4-6-24(7-5-17)12-15-8-16(22-11-15)10-19-18-9-14(13-25)2-3-20(18)23-21(19)26/h2-3,8-11,17,22,25H,4-7,12-13H2,1H3,(H,23,26)
InChIKeyYYHYRRUBQOZLOW-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.61
Rot. Bonds5

About 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 66636334) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID66636334
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCOC1CCN(Cc2c[nH]c(C=C3C(=O)Nc4ccc(CO)cc43)c2)CC1
InChIInChI=1S/C21H25N3O3/c1-27-17-4-6-24(7-5-17)12-15-8-16(22-11-15)10-19-18-9-14(13-25)2-3-20(18)23-21(19)26/h2-3,8-11,17,22,25H,4-7,12-13H2,1H3,(H,23,26)
InChIKeyYYHYRRUBQOZLOW-UHFFFAOYSA-N
XLogP2.61
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
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 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 66636334) is 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is COC1CCN(Cc2c[nH]c(C=C3C(=O)Nc4ccc(CO)cc43)c2)CC1.
What is the InChIKey of 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is YYHYRRUBQOZLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-17-4-6-24(7-5-17)12-15-8-16(22-11-15)10-19-18-9-14(13-25)2-3-20(18)23-21(19)26/h2-3,8-11,17,22,25H,4-7,12-13H2,1H3,(H,23,26).
What are the key properties of 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 367.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-[[4-[(4-methoxypiperidin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 66636334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).