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

C21H25N3O2 — CID 11638882

IUPAC(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)N(CCN3CCOCC3)c3ccccc32)[nH]1
InChIInChI=1S/C21H25N3O2/c1-15-13-16(2)22-19(15)14-18-17-5-3-4-6-20(17)24(21(18)25)8-7-23-9-11-26-12-10-23/h3-6,13-14,22H,7-12H2,1-2H3/b18-14-
InChIKeyCBPUZXLLDHHDLW-JXAWBTAJSA-N
MW351.45 g/mol
LogP2.85
Rot. Bonds4

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

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one (PubChem CID 11638882) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one
PubChem CID11638882
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCc1cc(C)c(/C=C2\C(=O)N(CCN3CCOCC3)c3ccccc32)[nH]1
InChIInChI=1S/C21H25N3O2/c1-15-13-16(2)22-19(15)14-18-17-5-3-4-6-20(17)24(21(18)25)8-7-23-9-11-26-12-10-23/h3-6,13-14,22H,7-12H2,1-2H3/b18-14-
InChIKeyCBPUZXLLDHHDLW-JXAWBTAJSA-N
XLogP2.85
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one
CID 91046180
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one
CID 11589808
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(ethoxymethyl)indol-2-one
CID 71003426
(3Z)-1-[(4-aminocyclohexyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]indol-2-one;hydrochloride
CID 175970224
[2-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]-2-oxoethyl]-trimethylazanium
CID 10292759
3-[(2,5-dimethoxyphenyl)methylidene]-1-(morpholin-4-ylmethyl)indol-2-one
CID 91050596
2-(2-oxopyrrolidin-1-yl)ethyl 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carboxylate
CID 72651038
[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71003685
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(pyrrolidin-1-ylmethyl)-2H-indole
CID 139974133
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
3-[(N-morpholin-4-ylanilino)methylidene]-1-(morpholin-4-ylmethyl)indol-2-one
CID 91110421

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one (CID 11638882) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one is Cc1cc(C)c(/C=C2\C(=O)N(CCN3CCOCC3)c3ccccc32)[nH]1.
What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one?
The InChIKey is CBPUZXLLDHHDLW-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-13-16(2)22-19(15)14-18-17-5-3-4-6-20(17)24(21(18)25)8-7-23-9-11-26-12-10-23/h3-6,13-14,22H,7-12H2,1-2H3/b18-14-.
What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one?
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one has a molecular weight of 351.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)indol-2-one is sourced from PubChem (CID 11638882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).