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

C26H26N2O2 — CID 46845600

IUPAC1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CC1(Nc2ccc(OC)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N2O2/c1-19(2)17-26(27-21-13-15-22(30-3)16-14-21)23-11-7-8-12-24(23)28(25(26)29)18-20-9-5-4-6-10-20/h4-16,27H,1,17-18H2,2-3H3
InChIKeyPXTHFARJGQLBBE-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.52
Rot. Bonds7

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

1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one (PubChem CID 46845600) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one
PubChem CID46845600
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CC1(Nc2ccc(OC)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N2O2/c1-19(2)17-26(27-21-13-15-22(30-3)16-14-21)23-11-7-8-12-24(23)28(25(26)29)18-20-9-5-4-6-10-20/h4-16,27H,1,17-18H2,2-3H3
InChIKeyPXTHFARJGQLBBE-UHFFFAOYSA-N
XLogP5.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
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

1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one
CID 46845735
3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one
CID 46845599
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
(3R)-1-benzyl-3-(N-hydroxyanilino)-3-[(4-methoxyphenyl)methyl]indol-2-one
CID 56934766
(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 97033010
2-[(3S)-1-benzyl-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetic acid
CID 70146505
2-[(3S)-3-acetamido-1-benzyl-2-oxoindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 41010160
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate
CID 44556796
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
2-(3-hydroxy-2-oxo-3-phenylindol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 53144266

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one?
The IUPAC name of 1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one (CID 46845600) is 1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one is C=C(C)CC1(Nc2ccc(OC)cc2)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one?
The InChIKey is PXTHFARJGQLBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-19(2)17-26(27-21-13-15-22(30-3)16-14-21)23-11-7-8-12-24(23)28(25(26)29)18-20-9-5-4-6-10-20/h4-16,27H,1,17-18H2,2-3H3.
What are the key properties of 1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one?
1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one has a molecular weight of 398.51 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)indol-2-one is sourced from PubChem (CID 46845600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).