6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid

C17H15N3O4 — CID 159959810

IUPAC6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid
SMILESNc1ccc2c(c1)NC(=O)CO2.O=C(O)c1c[nH]c2ccccc12
InChIInChI=1S/C9H7NO2.C8H8N2O2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-5,10H,(H,11,12);1-3H,4,9H2,(H,10,11)
InChIKeyODELGMIAFQMTTA-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.47
Rot. Bonds1

About 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid

6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid (PubChem CID 159959810) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid
PubChem CID159959810
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid
SMILESNc1ccc2c(c1)NC(=O)CO2.O=C(O)c1c[nH]c2ccccc12
InChIInChI=1S/C9H7NO2.C8H8N2O2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-5,10H,(H,11,12);1-3H,4,9H2,(H,10,11)
InChIKeyODELGMIAFQMTTA-UHFFFAOYSA-N
XLogP2.47
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344961
2-(1H-indol-3-yl)-N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]acetamide
CID 110746348
5-[2-(1H-indol-3-yl)-2-oxoethoxy]-4H-1,4-benzoxazin-3-one
CID 166402335
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(1H-indol-3-yl)butanamide
CID 55620091
6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 166199779
7-amino-4H-1,4-benzoxazin-3-one;2-(1-methylindol-3-yl)acetic acid
CID 158765860
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-indazole-3-carboxamide
CID 24671603
2-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1H-indole-3-carboxamide
CID 24515939
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 171868946

Frequently Asked Questions

What is the IUPAC name of 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid?
The IUPAC name of 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid (CID 159959810) is 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid?
The canonical SMILES for 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid is Nc1ccc2c(c1)NC(=O)CO2.O=C(O)c1c[nH]c2ccccc12.
What is the InChIKey of 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid?
The InChIKey is ODELGMIAFQMTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C8H8N2O2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8;9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-5,10H,(H,11,12);1-3H,4,9H2,(H,10,11).
What are the key properties of 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid?
6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4H-1,4-benzoxazin-3-one;1H-indole-3-carboxylic acid is sourced from PubChem (CID 159959810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).