(3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one

C21H22N2O3 — CID 143079171

IUPAC(3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)/C(=C\c1ccc(C3CCC3N)cc1)C(=O)N2
InChIInChI=1S/C21H22N2O3/c1-25-19-10-15-16(21(24)23-18(15)11-20(19)26-2)9-12-3-5-13(6-4-12)14-7-8-17(14)22/h3-6,9-11,14,17H,7-8,22H2,1-2H3,(H,23,24)/b16-9+
InChIKeyQXNUGNFBKVANRY-CXUHLZMHSA-N
MW350.42 g/mol
LogP3.40
Rot. Bonds4

About (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one

(3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one (PubChem CID 143079171) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one
PubChem CID143079171
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)/C(=C\c1ccc(C3CCC3N)cc1)C(=O)N2
InChIInChI=1S/C21H22N2O3/c1-25-19-10-15-16(21(24)23-18(15)11-20(19)26-2)9-12-3-5-13(6-4-12)14-7-8-17(14)22/h3-6,9-11,14,17H,7-8,22H2,1-2H3,(H,23,24)/b16-9+
InChIKeyQXNUGNFBKVANRY-CXUHLZMHSA-N
XLogP3.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] adamantane-1-carboxylate
CID 72628437
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
[4-[(5,6-dimethoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl] 2-oxo-1H-pyridine-3-carboxylate
CID 91235927
3-[(2-hydroxy-5-methylphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3794321
3-[(4,4-dimethyl-1,5,6,7-tetrahydroindol-2-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 57168808
3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3777776
5,6-dimethoxy-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57277702
5,6-dimethoxy-3-[(3-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57284016
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3379285
(3Z)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 67357920

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one (CID 143079171) is (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one is COc1cc2c(cc1OC)/C(=C\c1ccc(C3CCC3N)cc1)C(=O)N2.
What is the InChIKey of (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one?
The InChIKey is QXNUGNFBKVANRY-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-19-10-15-16(21(24)23-18(15)11-20(19)26-2)9-12-3-5-13(6-4-12)14-7-8-17(14)22/h3-6,9-11,14,17H,7-8,22H2,1-2H3,(H,23,24)/b16-9+.
What are the key properties of (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one?
(3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one has a molecular weight of 350.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(2-aminocyclobutyl)phenyl]methylidene]-5,6-dimethoxy-1H-indol-2-one is sourced from PubChem (CID 143079171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).