6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one

C19H15Cl2N5O3 — CID 57044220

IUPAC6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one
SMILESCCCNn1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]c2=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H15Cl2N5O3/c1-2-5-22-25-9-12(11-4-3-10(26(28)29)6-17(11)25)18-19(27)24-16-8-14(21)13(20)7-15(16)23-18/h3-4,6-9,22H,2,5H2,1H3,(H,24,27)
InChIKeyDENYLDYXQWFJBL-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.71
Rot. Bonds5

About 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one

6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one (PubChem CID 57044220) has the molecular formula C19H15Cl2N5O3 and a molecular weight of 432.27 g/mol. Its IUPAC name is 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one
PubChem CID57044220
Molecular FormulaC19H15Cl2N5O3
Molecular Weight432.27 g/mol
Exact Mass431.06
IUPAC Name6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one
SMILESCCCNn1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]c2=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H15Cl2N5O3/c1-2-5-22-25-9-12(11-4-3-10(26(28)29)6-17(11)25)18-19(27)24-16-8-14(21)13(20)7-15(16)23-18/h3-4,6-9,22H,2,5H2,1H3,(H,24,27)
InChIKeyDENYLDYXQWFJBL-UHFFFAOYSA-N
XLogP4.71
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one?
The IUPAC name of 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one (CID 57044220) is 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one.
What is the SMILES notation for 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one?
The canonical SMILES for 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one is CCCNn1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]c2=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one?
The InChIKey is DENYLDYXQWFJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O3/c1-2-5-22-25-9-12(11-4-3-10(26(28)29)6-17(11)25)18-19(27)24-16-8-14(21)13(20)7-15(16)23-18/h3-4,6-9,22H,2,5H2,1H3,(H,24,27).
What are the key properties of 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one?
6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one has a molecular weight of 432.27 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one is sourced from PubChem (CID 57044220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).