3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C22H27N3O2 — CID 54360731

IUPAC3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCCN1CCOCC1
InChIInChI=1S/C22H27N3O2/c1-15-17(7-5-9-25-10-12-27-13-11-25)16(2)23-21(15)14-19-18-6-3-4-8-20(18)24-22(19)26/h3-4,6,8,14,23H,5,7,9-13H2,1-2H3,(H,24,26)
InChIKeyUMHJYAYUHPOHQO-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.39
Rot. Bonds5

About 3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 54360731) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID54360731
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCCN1CCOCC1
InChIInChI=1S/C22H27N3O2/c1-15-17(7-5-9-25-10-12-27-13-11-25)16(2)23-21(15)14-19-18-6-3-4-8-20(18)24-22(19)26/h3-4,6,8,14,23H,5,7,9-13H2,1-2H3,(H,24,26)
InChIKeyUMHJYAYUHPOHQO-UHFFFAOYSA-N
XLogP3.39
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
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-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 54360731) is 3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCCN1CCOCC1.
What is the InChIKey of 3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is UMHJYAYUHPOHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15-17(7-5-9-25-10-12-27-13-11-25)16(2)23-21(15)14-19-18-6-3-4-8-20(18)24-22(19)26/h3-4,6,8,14,23H,5,7,9-13H2,1-2H3,(H,24,26).
What are the key properties of 3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 365.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 54360731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).