5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol

C25H28FNO3 — CID 168754255

IUPAC5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol
SMILESCC1(O)CCC2(CC1)OCC(C)(C)c1c2c2c(O)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H28FNO3/c1-23(2)15-30-25(13-11-24(3,29)12-14-25)21-20-18(5-4-6-19(20)28)27(22(21)23)17-9-7-16(26)8-10-17/h4-10,28-29H,11-15H2,1-3H3
InChIKeySHXMFRSAWWLANV-UHFFFAOYSA-N
MW409.50 g/mol
LogP5.30
Rot. Bonds1

About 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol

5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol (PubChem CID 168754255) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol
PubChem CID168754255
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Name5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol
SMILESCC1(O)CCC2(CC1)OCC(C)(C)c1c2c2c(O)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H28FNO3/c1-23(2)15-30-25(13-11-24(3,29)12-14-25)21-20-18(5-4-6-19(20)28)27(22(21)23)17-9-7-16(26)8-10-17/h4-10,28-29H,11-15H2,1-3H3
InChIKeySHXMFRSAWWLANV-UHFFFAOYSA-N
XLogP5.30
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol?
The IUPAC name of 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol (CID 168754255) is 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol.
What is the SMILES notation for 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol?
The canonical SMILES for 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol is CC1(O)CCC2(CC1)OCC(C)(C)c1c2c2c(O)cccc2n1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol?
The InChIKey is SHXMFRSAWWLANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-23(2)15-30-25(13-11-24(3,29)12-14-25)21-20-18(5-4-6-19(20)28)27(22(21)23)17-9-7-16(26)8-10-17/h4-10,28-29H,11-15H2,1-3H3.
What are the key properties of 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol?
5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol has a molecular weight of 409.50 g/mol, XLogP of 5.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol is sourced from PubChem (CID 168754255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).