4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid

C26H29NO4 — CID 156877604

IUPAC4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccccc3)c3ccc(O)cc23)CC1
InChIInChI=1S/C26H29NO4/c28-21-10-11-23-22(16-21)24(17-6-8-19(9-7-17)26(29)30)25(18-12-14-31-15-13-18)27(23)20-4-2-1-3-5-20/h1-5,10-11,16-19,28H,6-9,12-15H2,(H,29,30)
InChIKeyQBORIVQOEKGULJ-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.59
Rot. Bonds4

About 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid

4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 156877604) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid
PubChem CID156877604
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccccc3)c3ccc(O)cc23)CC1
InChIInChI=1S/C26H29NO4/c28-21-10-11-23-22(16-21)24(17-6-8-19(9-7-17)26(29)30)25(18-12-14-31-15-13-18)27(23)20-4-2-1-3-5-20/h1-5,10-11,16-19,28H,6-9,12-15H2,(H,29,30)
InChIKeyQBORIVQOEKGULJ-UHFFFAOYSA-N
XLogP5.59
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
CID 156878993
3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
CID 156877143
4-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclohexane-1-carboxylic acid
CID 166779776
4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 156877583
4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 146521986
3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877256
5-hydroxy-2-(oxolan-2-yl)-1-phenylindole-3-carbonitrile
CID 156877362
bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 162198492
3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877215
dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
CID 156877477
3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
CID 156877293
3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 169303393

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid (CID 156877604) is 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccccc3)c3ccc(O)cc23)CC1.
What is the InChIKey of 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is QBORIVQOEKGULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c28-21-10-11-23-22(16-21)24(17-6-8-19(9-7-17)26(29)30)25(18-12-14-31-15-13-18)27(23)20-4-2-1-3-5-20/h1-5,10-11,16-19,28H,6-9,12-15H2,(H,29,30).
What are the key properties of 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid?
4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 156877604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).