N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C21H21N3O3 — CID 649922

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)NCCc1c[nH]c3ccccc13)C(=O)CO2
InChIInChI=1S/C21H21N3O3/c1-14-6-7-19-18(10-14)24(21(26)13-27-19)12-20(25)22-9-8-15-11-23-17-5-3-2-4-16(15)17/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,22,25)
InChIKeyWHHIGYVDBHIAFG-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.56
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 649922) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID649922
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)NCCc1c[nH]c3ccccc13)C(=O)CO2
InChIInChI=1S/C21H21N3O3/c1-14-6-7-19-18(10-14)24(21(26)13-27-19)12-20(25)22-9-8-15-11-23-17-5-3-2-4-16(15)17/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,22,25)
InChIKeyWHHIGYVDBHIAFG-UHFFFAOYSA-N
XLogP2.56
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 649922) is N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is Cc1ccc2c(c1)N(CC(=O)NCCc1c[nH]c3ccccc13)C(=O)CO2.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is WHHIGYVDBHIAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-6-7-19-18(10-14)24(21(26)13-27-19)12-20(25)22-9-8-15-11-23-17-5-3-2-4-16(15)17/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,22,25).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 363.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 649922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).