7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid

C19H19N3O4 — CID 158765860

IUPAC7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid
SMILESCn1cc(CC(=O)O)c2ccccc21.Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C11H11NO2.C8H8N2O2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12;9-5-1-2-6-7(3-5)12-4-8(11)10-6/h2-5,7H,6H2,1H3,(H,13,14);1-3H,4,9H2,(H,10,11)
InChIKeyIPGDOVVWFJHEOG-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.41
Rot. Bonds2

About 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid

7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid (PubChem CID 158765860) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid.

Molecular Properties

Compound Name7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid
PubChem CID158765860
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid
SMILESCn1cc(CC(=O)O)c2ccccc21.Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C11H11NO2.C8H8N2O2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12;9-5-1-2-6-7(3-5)12-4-8(11)10-6/h2-5,7H,6H2,1H3,(H,13,14);1-3H,4,9H2,(H,10,11)
InChIKeyIPGDOVVWFJHEOG-UHFFFAOYSA-N
XLogP2.41
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylindol-3-yl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)acetamide
CID 56824846
6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid
CID 159959810
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid
CID 22800839
7-amino-4H-1,4-benzoxazin-3-one;thieno[3,2-b]thiophene-5-carboxylic acid
CID 162226373
4-fluoroaniline;4-[[2-(1-methylindol-3-yl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 68845630
2-(1-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)quinoline-4-carboxamide
CID 46979487
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
2-(1H-indol-3-yl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]acetamide
CID 110746348
phenyl N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]carbamate
CID 110738535
N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 86990633
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-ethylindole-3-carboxylate
CID 24523001

Frequently Asked Questions

What is the IUPAC name of 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid?
The IUPAC name of 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid (CID 158765860) is 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid.
What is the SMILES notation for 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid?
The canonical SMILES for 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid is Cn1cc(CC(=O)O)c2ccccc21.Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid?
The InChIKey is IPGDOVVWFJHEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.C8H8N2O2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12;9-5-1-2-6-7(3-5)12-4-8(11)10-6/h2-5,7H,6H2,1H3,(H,13,14);1-3H,4,9H2,(H,10,11).
What are the key properties of 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid?
7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid has a molecular weight of 353.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid is sourced from PubChem (CID 158765860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).