5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid

C24H23F2NO5 — CID 168754283

IUPAC5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid
SMILESCC1(C)COC2(CCOC(C(=O)O)C2)c2c1n(-c1ccc(F)c(F)c1)c1cccc(O)c21
InChIInChI=1S/C24H23F2NO5/c1-23(2)12-32-24(8-9-31-18(11-24)22(29)30)20-19-16(4-3-5-17(19)28)27(21(20)23)13-6-7-14(25)15(26)10-13/h3-7,10,18,28H,8-9,11-12H2,1-2H3,(H,29,30)
InChIKeyVHNFTIMHLWXOAF-UHFFFAOYSA-N
MW443.45 g/mol
LogP4.38
Rot. Bonds2

About 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid

5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid (PubChem CID 168754283) has the molecular formula C24H23F2NO5 and a molecular weight of 443.45 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid
PubChem CID168754283
Molecular FormulaC24H23F2NO5
Molecular Weight443.45 g/mol
Exact Mass443.15
IUPAC Name5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid
SMILESCC1(C)COC2(CCOC(C(=O)O)C2)c2c1n(-c1ccc(F)c(F)c1)c1cccc(O)c21
InChIInChI=1S/C24H23F2NO5/c1-23(2)12-32-24(8-9-31-18(11-24)22(29)30)20-19-16(4-3-5-17(19)28)27(21(20)23)13-6-7-14(25)15(26)10-13/h3-7,10,18,28H,8-9,11-12H2,1-2H3,(H,29,30)
InChIKeyVHNFTIMHLWXOAF-UHFFFAOYSA-N
XLogP4.38
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid (CID 168754283) is 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid is CC1(C)COC2(CCOC(C(=O)O)C2)c2c1n(-c1ccc(F)c(F)c1)c1cccc(O)c21.
What is the InChIKey of 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid?
The InChIKey is VHNFTIMHLWXOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO5/c1-23(2)12-32-24(8-9-31-18(11-24)22(29)30)20-19-16(4-3-5-17(19)28)27(21(20)23)13-6-7-14(25)15(26)10-13/h3-7,10,18,28H,8-9,11-12H2,1-2H3,(H,29,30).
What are the key properties of 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid?
5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid has a molecular weight of 443.45 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid is sourced from PubChem (CID 168754283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).