5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid

C25H26FNO4 — CID 168754209

IUPAC5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid
SMILESCC1(C)COC2(CCCC(C(=O)O)C2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C25H26FNO4/c1-24(2)14-31-25(12-4-5-15(13-25)23(29)30)21-20-18(6-3-7-19(20)28)27(22(21)24)17-10-8-16(26)9-11-17/h3,6-11,15,28H,4-5,12-14H2,1-2H3,(H,29,30)
InChIKeyBCPHCGKMAIYWDB-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.25
Rot. Bonds2

About 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid

5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid (PubChem CID 168754209) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid
PubChem CID168754209
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid
SMILESCC1(C)COC2(CCCC(C(=O)O)C2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C25H26FNO4/c1-24(2)14-31-25(12-4-5-15(13-25)23(29)30)21-20-18(6-3-7-19(20)28)27(22(21)24)17-10-8-16(26)9-11-17/h3,6-11,15,28H,4-5,12-14H2,1-2H3,(H,29,30)
InChIKeyBCPHCGKMAIYWDB-UHFFFAOYSA-N
XLogP5.25
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid (CID 168754209) is 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid is CC1(C)COC2(CCCC(C(=O)O)C2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21.
What is the InChIKey of 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid?
The InChIKey is BCPHCGKMAIYWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-24(2)14-31-25(12-4-5-15(13-25)23(29)30)21-20-18(6-3-7-19(20)28)27(22(21)24)17-10-8-16(26)9-11-17/h3,6-11,15,28H,4-5,12-14H2,1-2H3,(H,29,30).
What are the key properties of 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid?
5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid has a molecular weight of 423.48 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 168754209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).