3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one

C19H20N2O2 — CID 46845599

IUPAC3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one
SMILESC=C(C)CC1(Nc2ccc(OC)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C19H20N2O2/c1-13(2)12-19(21-14-8-10-15(23-3)11-9-14)16-6-4-5-7-17(16)20-18(19)22/h4-11,21H,1,12H2,2-3H3,(H,20,22)
InChIKeyHKCRHQWKAJVHLG-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.92
Rot. Bonds5

About 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one

3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one (PubChem CID 46845599) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one
PubChem CID46845599
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one
SMILESC=C(C)CC1(Nc2ccc(OC)cc2)C(=O)Nc2ccccc21
InChIInChI=1S/C19H20N2O2/c1-13(2)12-19(21-14-8-10-15(23-3)11-9-14)16-6-4-5-7-17(16)20-18(19)22/h4-11,21H,1,12H2,2-3H3,(H,20,22)
InChIKeyHKCRHQWKAJVHLG-UHFFFAOYSA-N
XLogP3.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one
CID 46845466
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one
CID 57380045
1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one
CID 46845600
3-(2-methoxyphenyl)-3-(2-methylprop-2-enyl)-1H-indol-2-one
CID 166807949
(3R)-3-anilino-3-[(4-methylphenyl)methyl]-1H-indol-2-one
CID 132839196
(3R,3'S,5'S)-N-(4-methoxyphenyl)-5'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carboxamide
CID 7097645
(3R,3'S,5'R)-N-(4-methoxyphenyl)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 7097418
2'-(4-methoxyanilino)spiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one
CID 132546315
2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1H-indol-3-yl]acetic acid
CID 22013003
(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one
CID 122375786
3-hydroxy-3-(2-hydroxy-5-methoxyphenyl)-1H-indol-2-one
CID 15857499
(3R)-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 39890045

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one?
The IUPAC name of 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one (CID 46845599) is 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one.
What is the SMILES notation for 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one?
The canonical SMILES for 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one is C=C(C)CC1(Nc2ccc(OC)cc2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one?
The InChIKey is HKCRHQWKAJVHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-13(2)12-19(21-14-8-10-15(23-3)11-9-14)16-6-4-5-7-17(16)20-18(19)22/h4-11,21H,1,12H2,2-3H3,(H,20,22).
What are the key properties of 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one?
3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one has a molecular weight of 308.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one is sourced from PubChem (CID 46845599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).