[3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone

C21H20FN3O4 — CID 67994854

IUPAC[3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(C(C[N+](=O)[O-])c3ccccc3F)c[nH]c2c1)N1CCOCC1
InChIInChI=1S/C21H20FN3O4/c22-19-4-2-1-3-15(19)18(13-25(27)28)17-12-23-20-11-14(5-6-16(17)20)21(26)24-7-9-29-10-8-24/h1-6,11-12,18,23H,7-10,13H2
InChIKeyAIAQXGVFPPLFAA-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.19
Rot. Bonds5

About [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone

[3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone (PubChem CID 67994854) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone
PubChem CID67994854
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name[3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc2c(C(C[N+](=O)[O-])c3ccccc3F)c[nH]c2c1)N1CCOCC1
InChIInChI=1S/C21H20FN3O4/c22-19-4-2-1-3-15(19)18(13-25(27)28)17-12-23-20-11-14(5-6-16(17)20)21(26)24-7-9-29-10-8-24/h1-6,11-12,18,23H,7-10,13H2
InChIKeyAIAQXGVFPPLFAA-UHFFFAOYSA-N
XLogP3.19
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-2-(6-fluoro-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126778
[3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indol-6-yl]-morpholin-4-ylmethanone
CID 123153419
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
N-[3-[2-amino-1-(6-morpholin-4-yl-1H-indol-3-yl)ethyl]-2-fluorophenyl]-4-(dimethylamino)benzamide
CID 67994859
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968877
4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid
CID 110453291
2-hydroxy-5-(morpholine-4-carbonyl)benzoic acid
CID 123499675
morpholin-4-yl-(3-morpholin-4-ylphenyl)methanone
CID 22057964
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133415947
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone (CID 67994854) is [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone is O=C(c1ccc2c(C(C[N+](=O)[O-])c3ccccc3F)c[nH]c2c1)N1CCOCC1.
What is the InChIKey of [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone?
The InChIKey is AIAQXGVFPPLFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-19-4-2-1-3-15(19)18(13-25(27)28)17-12-23-20-11-14(5-6-16(17)20)21(26)24-7-9-29-10-8-24/h1-6,11-12,18,23H,7-10,13H2.
What are the key properties of [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone?
[3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone has a molecular weight of 397.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2-fluorophenyl)-2-nitroethyl]-1H-indol-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67994854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).