(3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C20H18N3O+ — CID 11314146

IUPAC(3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(C[n+]2ccccc2)[nH]c1/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C20H17N3O/c1-14-11-15(13-23-9-5-2-6-10-23)21-19(14)12-17-16-7-3-4-8-18(16)22-20(17)24/h2-12H,13H2,1H3,(H-,21,22,24)/p+1
InChIKeyMOQWZPRFIGXGQX-UHFFFAOYSA-O
MW316.38 g/mol
LogP3.15
Rot. Bonds3

About (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 11314146) has the molecular formula C20H18N3O+ and a molecular weight of 316.38 g/mol. Its IUPAC name is (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID11314146
Molecular FormulaC20H18N3O+
Molecular Weight316.38 g/mol
Exact Mass316.14
IUPAC Name(3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(C[n+]2ccccc2)[nH]c1/C=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C20H17N3O/c1-14-11-15(13-23-9-5-2-6-10-23)21-19(14)12-17-16-7-3-4-8-18(16)22-20(17)24/h2-12H,13H2,1H3,(H-,21,22,24)/p+1
InChIKeyMOQWZPRFIGXGQX-UHFFFAOYSA-O
XLogP3.15
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one with MolForge

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Related Compounds

N-(2-methoxyethyl)-4-methyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
CID 72966233
N-(2-hydroxyethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
CID 11738453
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998
(3Z)-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 10587839
(3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997448
(3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
CID 118708858
(3E)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 17465083
methyl 4-[[4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carbonyl]amino]butanoate
CID 58923976
3-[(3,5-dibromophenyl)methylidene]-1H-indol-2-one
CID 75299455
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 69304942
5-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylic acid
CID 68791663
(3E)-3-(2-hydroxypropylidene)-1H-indol-2-one
CID 177425892

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 11314146) is (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1cc(C[n+]2ccccc2)[nH]c1/C=C1/C(=O)Nc2ccccc21.
What is the InChIKey of (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is MOQWZPRFIGXGQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N3O/c1-14-11-15(13-23-9-5-2-6-10-23)21-19(14)12-17-16-7-3-4-8-18(16)22-20(17)24/h2-12H,13H2,1H3,(H-,21,22,24)/p+1.
What are the key properties of (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 316.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 11314146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).