1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one

C18H18FN3O3 — CID 146349362

IUPAC1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one
SMILESCC(C)Cn1c(Cn2cccc([N+](=O)[O-])c2=O)cc2cc(F)ccc21
InChIInChI=1S/C18H18FN3O3/c1-12(2)10-21-15(9-13-8-14(19)5-6-16(13)21)11-20-7-3-4-17(18(20)23)22(24)25/h3-9,12H,10-11H2,1-2H3
InChIKeyUECDAKZYILMFFW-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.55
Rot. Bonds5

About 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one

1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one (PubChem CID 146349362) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one
PubChem CID146349362
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one
SMILESCC(C)Cn1c(Cn2cccc([N+](=O)[O-])c2=O)cc2cc(F)ccc21
InChIInChI=1S/C18H18FN3O3/c1-12(2)10-21-15(9-13-8-14(19)5-6-16(13)21)11-20-7-3-4-17(18(20)23)22(24)25/h3-9,12H,10-11H2,1-2H3
InChIKeyUECDAKZYILMFFW-UHFFFAOYSA-N
XLogP3.55
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one (CID 146349362) is 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one is CC(C)Cn1c(Cn2cccc([N+](=O)[O-])c2=O)cc2cc(F)ccc21.
What is the InChIKey of 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one?
The InChIKey is UECDAKZYILMFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-12(2)10-21-15(9-13-8-14(19)5-6-16(13)21)11-20-7-3-4-17(18(20)23)22(24)25/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one?
1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one has a molecular weight of 343.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one is sourced from PubChem (CID 146349362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).