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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Related Compounds

3-[[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-(hydroxymethyl)-1H-indol-2-one
CID 66764671
1-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]pyrrolidine-2,5-dione
CID 66636228
3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione
CID 87085701
3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-indol-2-one
CID 66636569
[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanol
CID 112631146
[3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-2,4-dioxoimidazolidin-1-yl] methanesulfonate
CID 142741993
3-[[(3E)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 71812212
3-[[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-5-[2-(2-oxopyrrolidin-3-yl)ethyl]-1H-indol-2-one;hydrochloride
CID 141246246
3-[2-[3-[[4-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]ethyl]-1,3-oxazolidin-2-one;hydrochloride
CID 66636348
3-[[3-[[4-[[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 173003299
(3E)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1H-indol-2-one
CID 70126009
[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970577

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).