(3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one

C16H17N3O — CID 58843036

IUPAC(3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(C)n(C)c1/C=C1\C(=O)Nc2ccc(N)cc21
InChIInChI=1S/C16H17N3O/c1-9-6-10(2)19(3)15(9)8-13-12-7-11(17)4-5-14(12)18-16(13)20/h4-8H,17H2,1-3H3,(H,18,20)/b13-8-
InChIKeyQNMMBBAPHJRYJC-JYRVWZFOSA-N
MW267.33 g/mol
LogP2.72
Rot. Bonds1

About (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one

(3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 58843036) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID58843036
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(C)n(C)c1/C=C1\C(=O)Nc2ccc(N)cc21
InChIInChI=1S/C16H17N3O/c1-9-6-10(2)19(3)15(9)8-13-12-7-11(17)4-5-14(12)18-16(13)20/h4-8H,17H2,1-3H3,(H,18,20)/b13-8-
InChIKeyQNMMBBAPHJRYJC-JYRVWZFOSA-N
XLogP2.72
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 57195875
5-amino-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54038703
(3E)-5-amino-3-(furan-2-ylmethylidene)-1H-indol-2-one
CID 71680549
(3E)-5-amino-3-[(2,5-dihydroxyphenyl)methylidene]-1H-indol-2-one
CID 143061968
5-amino-3-[[3-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-2-yl]methylidene]-1H-indol-2-one
CID 57015297
ethane;ethyl 5-[(Z)-(5-amino-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 178003020
5-amino-1H-indole-2,3-dione;hydrochloride
CID 133055116
5-amino-3-[(3-pentyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-1H-indol-2-one
CID 56993073
(3E)-5-amino-3-[(1,2-dimethylindol-3-yl)methylidene]-1H-indol-2-one;bis((3Z)-5-amino-3-[(1,5-dimethylindol-3-yl)methylidene]-1H-indol-2-one);tris(sulfur dioxide)
CID 167588037
5-amino-3-[(5-methoxy-1H-indol-3-yl)methylidene]-1H-indol-2-one
CID 54071519
(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
CID 112979123
3-[(4-amino-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-chloro-1H-indol-2-one
CID 123202625

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one (CID 58843036) is (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one is Cc1cc(C)n(C)c1/C=C1\C(=O)Nc2ccc(N)cc21.
What is the InChIKey of (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is QNMMBBAPHJRYJC-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H17N3O/c1-9-6-10(2)19(3)15(9)8-13-12-7-11(17)4-5-14(12)18-16(13)20/h4-8H,17H2,1-3H3,(H,18,20)/b13-8-.
What are the key properties of (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one?
(3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 267.33 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-amino-3-[(1,3,5-trimethylpyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 58843036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).