4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid

C28H23FN2O3 — CID 155285198

IUPAC4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cc[nH]c4cc23)cc1
InChIInChI=1S/C28H23FN2O3/c29-21-5-7-22(8-6-21)31-25-15-20-9-12-30-24(20)16-23(25)26(27(31)18-10-13-34-14-11-18)17-1-3-19(4-2-17)28(32)33/h1-9,12,15-16,18,30H,10-11,13-14H2,(H,32,33)
InChIKeyONNRMSHLEAIYDA-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.51
Rot. Bonds4

About 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid

4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid (PubChem CID 155285198) has the molecular formula C28H23FN2O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid
PubChem CID155285198
Molecular FormulaC28H23FN2O3
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cc[nH]c4cc23)cc1
InChIInChI=1S/C28H23FN2O3/c29-21-5-7-22(8-6-21)31-25-15-20-9-12-30-24(20)16-23(25)26(27(31)18-10-13-34-14-11-18)17-1-3-19(4-2-17)28(32)33/h1-9,12,15-16,18,30H,10-11,13-14H2,(H,32,33)
InChIKeyONNRMSHLEAIYDA-UHFFFAOYSA-N
XLogP6.51
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid (CID 155285198) is 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cc[nH]c4cc23)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid?
The InChIKey is ONNRMSHLEAIYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3/c29-21-5-7-22(8-6-21)31-25-15-20-9-12-30-24(20)16-23(25)26(27(31)18-10-13-34-14-11-18)17-1-3-19(4-2-17)28(32)33/h1-9,12,15-16,18,30H,10-11,13-14H2,(H,32,33).
What are the key properties of 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid?
4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid has a molecular weight of 454.50 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[2,3-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 155285198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).