N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide

C22H23N3O4 — CID 158371672

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3ccn(C)c3c2)cc1
InChIInChI=1S/C22H23N3O4/c1-23-21(28)20(19(27)13-26)25(3)22(29)16-7-4-14(5-8-16)17-9-6-15-10-11-24(2)18(15)12-17/h4-12,20,26H,13H2,1-3H3,(H,23,28)
InChIKeyGURLVQUWEXMAHV-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.59
Rot. Bonds6

About N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide (PubChem CID 158371672) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide
PubChem CID158371672
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3ccn(C)c3c2)cc1
InChIInChI=1S/C22H23N3O4/c1-23-21(28)20(19(27)13-26)25(3)22(29)16-7-4-14(5-8-16)17-9-6-15-10-11-24(2)18(15)12-17/h4-12,20,26H,13H2,1-3H3,(H,23,28)
InChIKeyGURLVQUWEXMAHV-UHFFFAOYSA-N
XLogP1.59
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide (CID 158371672) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3ccn(C)c3c2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide?
The InChIKey is GURLVQUWEXMAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-23-21(28)20(19(27)13-26)25(3)22(29)16-7-4-14(5-8-16)17-9-6-15-10-11-24(2)18(15)12-17/h4-12,20,26H,13H2,1-3H3,(H,23,28).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide has a molecular weight of 393.44 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(1-methylindol-6-yl)benzamide is sourced from PubChem (CID 158371672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).