5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione

C14H15N3O4 — CID 28782766

IUPAC5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCN2CCCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15N3O4/c18-13-11-9-10(17(20)21)3-4-12(11)16(14(13)19)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2
InChIKeyDNPAGWQFJCRTNX-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.22
Rot. Bonds4

About 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione

5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione (PubChem CID 28782766) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione.

Molecular Properties

Compound Name5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
PubChem CID28782766
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCN2CCCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15N3O4/c18-13-11-9-10(17(20)21)3-4-12(11)16(14(13)19)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2
InChIKeyDNPAGWQFJCRTNX-UHFFFAOYSA-N
XLogP1.22
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
CID 21232194
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
CID 3658867
2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65497144
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione?
The IUPAC name of 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione (CID 28782766) is 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione.
What is the SMILES notation for 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione?
The canonical SMILES for 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione is O=C1C(=O)N(CCN2CCCC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione?
The InChIKey is DNPAGWQFJCRTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-13-11-9-10(17(20)21)3-4-12(11)16(14(13)19)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2.
What are the key properties of 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione?
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione has a molecular weight of 289.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione is sourced from PubChem (CID 28782766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).