1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid

C24H24F3N3O5 — CID 59417935

IUPAC1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1CC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C24H24F3N3O5/c25-24(26,27)23(33,15-28-11-5-4-8-20(28)22(31)32)19-14-29(13-16-6-2-1-3-7-16)21-12-17(30(34)35)9-10-18(19)21/h1-3,6-7,9-10,12,14,20,33H,4-5,8,11,13,15H2,(H,31,32)
InChIKeyURJPAIGOMDRVTK-UHFFFAOYSA-N
MW491.47 g/mol
LogP4.29
Rot. Bonds7

About 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid

1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid (PubChem CID 59417935) has the molecular formula C24H24F3N3O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid
PubChem CID59417935
Molecular FormulaC24H24F3N3O5
Molecular Weight491.47 g/mol
Exact Mass491.17
IUPAC Name1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1CC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C24H24F3N3O5/c25-24(26,27)23(33,15-28-11-5-4-8-20(28)22(31)32)19-14-29(13-16-6-2-1-3-7-16)21-12-17(30(34)35)9-10-18(19)21/h1-3,6-7,9-10,12,14,20,33H,4-5,8,11,13,15H2,(H,31,32)
InChIKeyURJPAIGOMDRVTK-UHFFFAOYSA-N
XLogP4.29
TPSA108.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
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'}

Analyze 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone
CID 59418077
2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 162078300
3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
CID 59417683
(2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 68708654
4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide
CID 59417830
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
3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one
CID 59417956
3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
CID 59417848
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
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)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol
CID 59418100
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 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid (CID 59417935) is 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1CC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F.
What is the InChIKey of 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid?
The InChIKey is URJPAIGOMDRVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5/c25-24(26,27)23(33,15-28-11-5-4-8-20(28)22(31)32)19-14-29(13-16-6-2-1-3-7-16)21-12-17(30(34)35)9-10-18(19)21/h1-3,6-7,9-10,12,14,20,33H,4-5,8,11,13,15H2,(H,31,32).
What are the key properties of 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid?
1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid has a molecular weight of 491.47 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 59417935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).