2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide

C30H31N3O5 — CID 43819463

IUPAC2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(OC)cc1)N(Cc1ccccc1C)C(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C30H31N3O5/c1-5-30(3,29(37)31-22-14-16-23(38-4)17-15-22)33(18-21-11-7-6-10-20(21)2)26(34)19-32-25-13-9-8-12-24(25)27(35)28(32)36/h6-17H,5,18-19H2,1-4H3,(H,31,37)
InChIKeyXRLJRJICLHTDFF-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.37
Rot. Bonds9

About 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide

2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide (PubChem CID 43819463) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide
PubChem CID43819463
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(OC)cc1)N(Cc1ccccc1C)C(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C30H31N3O5/c1-5-30(3,29(37)31-22-14-16-23(38-4)17-15-22)33(18-21-11-7-6-10-20(21)2)26(34)19-32-25-13-9-8-12-24(25)27(35)28(32)36/h6-17H,5,18-19H2,1-4H3,(H,31,37)
InChIKeyXRLJRJICLHTDFF-UHFFFAOYSA-N
XLogP4.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide
CID 43819493
(2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 2717852
(2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 2717853
N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide
CID 43819725
N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide
CID 43819920
N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 43819742
(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 2717855
N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide
CID 43820004
2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide
CID 4128731
N-(4-methoxyphenyl)-2-methyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 43820761
1-[(4-methoxyanilino)methyl]indole-2,3-dione
CID 21204155
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide?
The IUPAC name of 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide (CID 43819463) is 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide.
What is the SMILES notation for 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide?
The canonical SMILES for 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc(OC)cc1)N(Cc1ccccc1C)C(=O)CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide?
The InChIKey is XRLJRJICLHTDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-5-30(3,29(37)31-22-14-16-23(38-4)17-15-22)33(18-21-11-7-6-10-20(21)2)26(34)19-32-25-13-9-8-12-24(25)27(35)28(32)36/h6-17H,5,18-19H2,1-4H3,(H,31,37).
What are the key properties of 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide?
2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide has a molecular weight of 513.59 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide is sourced from PubChem (CID 43819463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).