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

C24H23F2NO4 — CID 166778893

IUPAC1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
SMILESCC1(C)COC2(CC(CF)(C(=O)O)C2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C24H23F2NO4/c1-22(2)13-31-24(10-23(11-24,12-25)21(29)30)19-18-16(4-3-5-17(18)28)27(20(19)22)15-8-6-14(26)7-9-15/h3-9,28H,10-13H2,1-2H3,(H,29,30)
InChIKeyIZXLTALFAHBACY-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.81
Rot. Bonds3

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

1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid (PubChem CID 166778893) has the molecular formula C24H23F2NO4 and a molecular weight of 427.45 g/mol. Its IUPAC name is 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
PubChem CID166778893
Molecular FormulaC24H23F2NO4
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
SMILESCC1(C)COC2(CC(CF)(C(=O)O)C2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C24H23F2NO4/c1-22(2)13-31-24(10-23(11-24,12-25)21(29)30)19-18-16(4-3-5-17(18)28)27(20(19)22)15-8-6-14(26)7-9-15/h3-9,28H,10-13H2,1-2H3,(H,29,30)
InChIKeyIZXLTALFAHBACY-UHFFFAOYSA-N
XLogP4.81
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid with MolForge

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Related Compounds

5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide
CID 166771832
3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid
CID 166778899
5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol
CID 168754255
(1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid
CID 166778882
5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid
CID 168754209
5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
CID 166778898
5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid
CID 166778889
CID 166771801
CID 166771801
4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid
CID 166559016
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
4-[2-(1-acetylpyrrolidin-3-yl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879403

Frequently Asked Questions

What is the IUPAC name of 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid?
The IUPAC name of 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid (CID 166778893) is 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid.
What is the SMILES notation for 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid?
The canonical SMILES for 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid is CC1(C)COC2(CC(CF)(C(=O)O)C2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21.
What is the InChIKey of 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid?
The InChIKey is IZXLTALFAHBACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO4/c1-22(2)13-31-24(10-23(11-24,12-25)21(29)30)19-18-16(4-3-5-17(18)28)27(20(19)22)15-8-6-14(26)7-9-15/h3-9,28H,10-13H2,1-2H3,(H,29,30).
What are the key properties of 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid?
1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid has a molecular weight of 427.45 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 166778893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).