(3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C16H16N2O2 — CID 59997448

IUPAC(3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCO
InChIInChI=1S/C16H16N2O2/c1-10-9-17-15(11(10)6-7-19)8-13-12-4-2-3-5-14(12)18-16(13)20/h2-5,8-9,17,19H,6-7H2,1H3,(H,18,20)/b13-8-
InChIKeyNYSHLUDSYSEMFH-JYRVWZFOSA-N
MW268.32 g/mol
LogP2.35
Rot. Bonds3

About (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 59997448) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID59997448
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCO
InChIInChI=1S/C16H16N2O2/c1-10-9-17-15(11(10)6-7-19)8-13-12-4-2-3-5-14(12)18-16(13)20/h2-5,8-9,17,19H,6-7H2,1H3,(H,18,20)/b13-8-
InChIKeyNYSHLUDSYSEMFH-JYRVWZFOSA-N
XLogP2.35
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997443
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;formaldehyde
CID 158735663
3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 59044215
3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22978705
(3Z)-3-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 10587839
N-(2-hydroxyethyl)-4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxamide
CID 11738453
3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22500280
(3Z)-3-[(3,4-dimethylphenyl)methylidene]-1H-indol-2-one
CID 58923998
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
(3E)-3-[[3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 11314146
(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 6419833
3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 174525243

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 59997448) is (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCO.
What is the InChIKey of (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is NYSHLUDSYSEMFH-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-9-17-15(11(10)6-7-19)8-13-12-4-2-3-5-14(12)18-16(13)20/h2-5,8-9,17,19H,6-7H2,1H3,(H,18,20)/b13-8-.
What are the key properties of (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 268.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 59997448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).