1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione

C19H17FN4O4 — CID 3658867

IUPAC1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H17FN4O4/c20-13-1-3-14(4-2-13)22-9-7-21(8-10-22)12-23-17-6-5-15(24(27)28)11-16(17)18(25)19(23)26/h1-6,11H,7-10,12H2
InChIKeyNRMQVFTWHIMEHA-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.04
Rot. Bonds4

About 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione

1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione (PubChem CID 3658867) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
PubChem CID3658867
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione
SMILESO=C1C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H17FN4O4/c20-13-1-3-14(4-2-13)22-9-7-21(8-10-22)12-23-17-6-5-15(24(27)28)11-16(17)18(25)19(23)26/h1-6,11H,7-10,12H2
InChIKeyNRMQVFTWHIMEHA-UHFFFAOYSA-N
XLogP2.04
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-bromo-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 3658866
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
CID 21232194
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
5-morpholin-4-ylsulfonyl-1-[(4-phenylpiperazin-1-yl)methyl]indole-2,3-dione
CID 3283445
2-(5-nitro-2,3-dioxoindol-1-yl)ethyl 4-(3,4-dichlorophenyl)piperazine-1-carbodithioate
CID 73427206
3-(3-bromophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1239300
3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1281804
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione?
The IUPAC name of 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione (CID 3658867) is 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione?
The canonical SMILES for 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione is O=C1C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione?
The InChIKey is NRMQVFTWHIMEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c20-13-1-3-14(4-2-13)22-9-7-21(8-10-22)12-23-17-6-5-15(24(27)28)11-16(17)18(25)19(23)26/h1-6,11H,7-10,12H2.
What are the key properties of 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione?
1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione has a molecular weight of 384.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-nitroindole-2,3-dione is sourced from PubChem (CID 3658867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).