N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C20H19N3O3 — CID 119045322

IUPACN-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCN(Cc1ccc2[nH]ccc2c1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H19N3O3/c1-2-23(11-13-3-5-16-14(9-13)7-8-21-16)20(25)15-4-6-18-17(10-15)22-19(24)12-26-18/h3-10,21H,2,11-12H2,1H3,(H,22,24)
InChIKeyGREZDBNCESPUBF-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.16
Rot. Bonds4

About N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 119045322) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID119045322
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCN(Cc1ccc2[nH]ccc2c1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H19N3O3/c1-2-23(11-13-3-5-16-14(9-13)7-8-21-16)20(25)15-4-6-18-17(10-15)22-19(24)12-26-18/h3-10,21H,2,11-12H2,1H3,(H,22,24)
InChIKeyGREZDBNCESPUBF-UHFFFAOYSA-N
XLogP3.16
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-indole-5-carboxamide
CID 59802724
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
N-ethyl-N-(3-hydroxypropyl)-1H-indole-5-carboxamide
CID 115771732
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786
N-[(3-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17403166
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] N,N-diethylcarbamodithioate
CID 8819039
N-[2-(4-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763772
3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 61006659
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690
N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194804
3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
CID 60989417

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 119045322) is N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CCN(Cc1ccc2[nH]ccc2c1)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is GREZDBNCESPUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-23(11-13-3-5-16-14(9-13)7-8-21-16)20(25)15-4-6-18-17(10-15)22-19(24)12-26-18/h3-10,21H,2,11-12H2,1H3,(H,22,24).
What are the key properties of N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(1H-indol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 119045322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).