N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide

C21H21N3O4 — CID 147186852

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C21H21N3O4/c1-22-20(27)19(18(26)12-25)24(2)21(28)14-5-3-13(4-6-14)15-7-8-17-16(11-15)9-10-23-17/h3-11,19,23,25H,12H2,1-2H3,(H,22,27)
InChIKeyCAQSCEVNSIYFGH-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.58
Rot. Bonds6

About N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide (PubChem CID 147186852) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide
PubChem CID147186852
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C21H21N3O4/c1-22-20(27)19(18(26)12-25)24(2)21(28)14-5-3-13(4-6-14)15-7-8-17-16(11-15)9-10-23-17/h3-11,19,23,25H,12H2,1-2H3,(H,22,27)
InChIKeyCAQSCEVNSIYFGH-UHFFFAOYSA-N
XLogP1.58
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-4-(1H-indol-5-yl)-N-methylbenzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide (CID 147186852) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide?
The InChIKey is CAQSCEVNSIYFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-22-20(27)19(18(26)12-25)24(2)21(28)14-5-3-13(4-6-14)15-7-8-17-16(11-15)9-10-23-17/h3-11,19,23,25H,12H2,1-2H3,(H,22,27).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide has a molecular weight of 379.42 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-(1H-indol-5-yl)-N-methylbenzamide is sourced from PubChem (CID 147186852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).