5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione

C13H15N3O4 — CID 61387358

IUPAC5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
SMILESCCCNCCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H15N3O4/c1-2-5-14-6-7-15-11-4-3-9(16(19)20)8-10(11)12(17)13(15)18/h3-4,8,14H,2,5-7H2,1H3
InChIKeyQWIOZHFAONWNHH-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.12
Rot. Bonds6

About 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione

5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione (PubChem CID 61387358) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
PubChem CID61387358
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
SMILESCCCNCCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H15N3O4/c1-2-5-14-6-7-15-11-4-3-9(16(19)20)8-10(11)12(17)13(15)18/h3-4,8,14H,2,5-7H2,1H3
InChIKeyQWIOZHFAONWNHH-UHFFFAOYSA-N
XLogP1.12
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
CID 103071868
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
6-fluoro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387539
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
5-ethyl-1-[2-(ethylamino)ethyl]indole-2,3-dione
CID 61388464
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione?
The IUPAC name of 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione (CID 61387358) is 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione.
What is the SMILES notation for 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione?
The canonical SMILES for 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione is CCCNCCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione?
The InChIKey is QWIOZHFAONWNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-5-14-6-7-15-11-4-3-9(16(19)20)8-10(11)12(17)13(15)18/h3-4,8,14H,2,5-7H2,1H3.
What are the key properties of 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione?
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione has a molecular weight of 277.28 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione is sourced from PubChem (CID 61387358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).