2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol

C26H24F3N3O3 — CID 59418170

IUPAC2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol
SMILESCC(NCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F)c1ccccc1
InChIInChI=1S/C26H24F3N3O3/c1-18(20-10-6-3-7-11-20)30-17-25(33,26(27,28)29)23-16-31(15-19-8-4-2-5-9-19)24-14-21(32(34)35)12-13-22(23)24/h2-14,16,18,30,33H,15,17H2,1H3
InChIKeyFQRZEPXVUSNGGG-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.70
Rot. Bonds8

About 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol

2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol (PubChem CID 59418170) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol.

Molecular Properties

Compound Name2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol
PubChem CID59418170
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol
SMILESCC(NCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F)c1ccccc1
InChIInChI=1S/C26H24F3N3O3/c1-18(20-10-6-3-7-11-20)30-17-25(33,26(27,28)29)23-16-31(15-19-8-4-2-5-9-19)24-14-21(32(34)35)12-13-22(23)24/h2-14,16,18,30,33H,15,17H2,1H3
InChIKeyFQRZEPXVUSNGGG-UHFFFAOYSA-N
XLogP5.70
TPSA80.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.70
H-Bond Donors ≤ 52
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'}

Analyze 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol with MolForge

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Related Compounds

3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
CID 59417848
3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
CID 59417683
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol
CID 59418100
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol
CID 159884503
3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one
CID 59417956
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)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 162078300
[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-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol
CID 159208926
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol?
The IUPAC name of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol (CID 59418170) is 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol.
What is the SMILES notation for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol?
The canonical SMILES for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol is CC(NCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol?
The InChIKey is FQRZEPXVUSNGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-18(20-10-6-3-7-11-20)30-17-25(33,26(27,28)29)23-16-31(15-19-8-4-2-5-9-19)24-14-21(32(34)35)12-13-22(23)24/h2-14,16,18,30,33H,15,17H2,1H3.
What are the key properties of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol?
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol has a molecular weight of 483.49 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol is sourced from PubChem (CID 59418170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).