2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde

C27H30F4N2O4 — CID 22398484

IUPAC2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C3CN(C=O)CCO3)ccc2[nH]1)C(F)(F)F
InChIInChI=1S/C27H30F4N2O4/c1-25(2,21-12-19(28)5-7-23(21)36-3)15-26(35,27(29,30)31)13-20-11-18-10-17(4-6-22(18)32-20)24-14-33(16-34)8-9-37-24/h4-7,10-12,16,24,32,35H,8-9,13-15H2,1-3H3
InChIKeyJVAVWDSJELSNQQ-UHFFFAOYSA-N
MW522.54 g/mol
LogP5.05
Rot. Bonds8

About 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde

2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde (PubChem CID 22398484) has the molecular formula C27H30F4N2O4 and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde
PubChem CID22398484
Molecular FormulaC27H30F4N2O4
Molecular Weight522.54 g/mol
Exact Mass522.21
IUPAC Name2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C3CN(C=O)CCO3)ccc2[nH]1)C(F)(F)F
InChIInChI=1S/C27H30F4N2O4/c1-25(2,21-12-19(28)5-7-23(21)36-3)15-26(35,27(29,30)31)13-20-11-18-10-17(4-6-22(18)32-20)24-14-33(16-34)8-9-37-24/h4-7,10-12,16,24,32,35H,8-9,13-15H2,1-3H3
InChIKeyJVAVWDSJELSNQQ-UHFFFAOYSA-N
XLogP5.05
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl] methyl carbonate
CID 69372020
2-[(5,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 11774981
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(5H-pyrrolo[3,2-d]pyrimidin-6-ylmethyl)pentan-2-ol
CID 11384346
N-(2-amino-2-oxoethyl)-2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)hexyl]-1H-indole-5-carboxamide
CID 143024655
4-(2-ethyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-[[5-(trifluoromethyl)-1H-indol-2-yl]methyl]pentan-2-ol
CID 89311699
2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-7-carbonitrile
CID 22398506
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 11225369
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(1-methylindol-2-yl)methyl]pentan-2-ol
CID 10238042
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]pentan-2-ol
CID 10454812
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid
CID 141092116

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde (CID 22398484) is 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C3CN(C=O)CCO3)ccc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde?
The InChIKey is JVAVWDSJELSNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N2O4/c1-25(2,21-12-19(28)5-7-23(21)36-3)15-26(35,27(29,30)31)13-20-11-18-10-17(4-6-22(18)32-20)24-14-33(16-34)8-9-37-24/h4-7,10-12,16,24,32,35H,8-9,13-15H2,1-3H3.
What are the key properties of 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde?
2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde has a molecular weight of 522.54 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-5-yl]morpholine-4-carbaldehyde is sourced from PubChem (CID 22398484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).