1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea

C21H16N6O — CID 126002079

IUPAC1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea
SMILESO=C(NNc1ccccc1)Nc1ccc2[nH]c3nc4ccccc4nc3c2c1
InChIInChI=1S/C21H16N6O/c28-21(27-26-13-6-2-1-3-7-13)22-14-10-11-16-15(12-14)19-20(24-16)25-18-9-5-4-8-17(18)23-19/h1-12,26H,(H,24,25)(H2,22,27,28)
InChIKeyAFBIFEJERFWGBQ-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.41
Rot. Bonds3

About 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea

1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea (PubChem CID 126002079) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea.

Molecular Properties

Compound Name1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea
PubChem CID126002079
Molecular FormulaC21H16N6O
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea
SMILESO=C(NNc1ccccc1)Nc1ccc2[nH]c3nc4ccccc4nc3c2c1
InChIInChI=1S/C21H16N6O/c28-21(27-26-13-6-2-1-3-7-13)22-14-10-11-16-15(12-14)19-20(24-16)25-18-9-5-4-8-17(18)23-19/h1-12,26H,(H,24,25)(H2,22,27,28)
InChIKeyAFBIFEJERFWGBQ-UHFFFAOYSA-N
XLogP4.41
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea?
The IUPAC name of 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea (CID 126002079) is 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea.
What is the SMILES notation for 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea?
The canonical SMILES for 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea is O=C(NNc1ccccc1)Nc1ccc2[nH]c3nc4ccccc4nc3c2c1.
What is the InChIKey of 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea?
The InChIKey is AFBIFEJERFWGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O/c28-21(27-26-13-6-2-1-3-7-13)22-14-10-11-16-15(12-14)19-20(24-16)25-18-9-5-4-8-17(18)23-19/h1-12,26H,(H,24,25)(H2,22,27,28).
What are the key properties of 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea?
1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea has a molecular weight of 368.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(6H-indolo[3,2-b]quinoxalin-9-yl)urea is sourced from PubChem (CID 126002079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).