3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one

C23H22F3N3O5 — CID 59417956

IUPAC3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one
SMILESO=C(CC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F)N1CCOCC1
InChIInChI=1S/C23H22F3N3O5/c24-23(25,26)22(31,13-21(30)27-8-10-34-11-9-27)19-15-28(14-16-4-2-1-3-5-16)20-12-17(29(32)33)6-7-18(19)20/h1-7,12,15,31H,8-11,13-14H2
InChIKeyXCYHSEXCVGJHEB-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.60
Rot. Bonds6

About 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one

3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one (PubChem CID 59417956) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one
PubChem CID59417956
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one
SMILESO=C(CC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F)N1CCOCC1
InChIInChI=1S/C23H22F3N3O5/c24-23(25,26)22(31,13-21(30)27-8-10-34-11-9-27)19-15-28(14-16-4-2-1-3-5-16)20-12-17(29(32)33)6-7-18(19)20/h1-7,12,15,31H,8-11,13-14H2
InChIKeyXCYHSEXCVGJHEB-UHFFFAOYSA-N
XLogP3.60
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
CID 59417683
3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
CID 59417848
4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide
CID 59417830
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol
CID 59418170
2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 162078300
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol
CID 59418100
[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone
CID 59418077
1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid
CID 59417935
5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 59418057
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol
CID 159884503
3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 68704910
benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid
CID 158594943

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one (CID 59417956) is 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one is O=C(CC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F)N1CCOCC1.
What is the InChIKey of 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one?
The InChIKey is XCYHSEXCVGJHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c24-23(25,26)22(31,13-21(30)27-8-10-34-11-9-27)19-15-28(14-16-4-2-1-3-5-16)20-12-17(29(32)33)6-7-18(19)20/h1-7,12,15,31H,8-11,13-14H2.
What are the key properties of 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one?
3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one has a molecular weight of 477.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 59417956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).