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

C17H19N3O — CID 54038703

IUPAC5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCCc1c(C)[nH]c(C=C2C(=O)Nc3ccc(N)cc32)c1C
InChIInChI=1S/C17H19N3O/c1-4-12-9(2)16(19-10(12)3)8-14-13-7-11(18)5-6-15(13)20-17(14)21/h5-8,19H,4,18H2,1-3H3,(H,20,21)
InChIKeyLKUJXLKUIDSLQD-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.27
Rot. Bonds2

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

5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 54038703) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID54038703
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCCc1c(C)[nH]c(C=C2C(=O)Nc3ccc(N)cc32)c1C
InChIInChI=1S/C17H19N3O/c1-4-12-9(2)16(19-10(12)3)8-14-13-7-11(18)5-6-15(13)20-17(14)21/h5-8,19H,4,18H2,1-3H3,(H,20,21)
InChIKeyLKUJXLKUIDSLQD-UHFFFAOYSA-N
XLogP3.27
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 10587839
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625
3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
CID 56978902
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
5-amino-3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57195875
(3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one
CID 58843036
3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one
CID 157441743
5,7-dibromo-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methyl-1H-indol-2-one
CID 57297089
3-[[(3Z)-3-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 66636609
(3Z)-3-[[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one;hydrochloride
CID 165088677
(3E)-5-amino-3-(furan-2-ylmethylidene)-1H-indol-2-one
CID 71680549

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 54038703) is 5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is CCc1c(C)[nH]c(C=C2C(=O)Nc3ccc(N)cc32)c1C.
What is the InChIKey of 5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is LKUJXLKUIDSLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-4-12-9(2)16(19-10(12)3)8-14-13-7-11(18)5-6-15(13)20-17(14)21/h5-8,19H,4,18H2,1-3H3,(H,20,21).
What are the key properties of 5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 281.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 54038703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).