4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid

C29H26FN3O4 — CID 155318078

IUPAC4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2OC2CCOC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C29H26FN3O4/c1-16(2)28-27(22-8-3-17(29(34)35)12-26(22)37-21-9-10-36-15-21)23-13-24-18(14-31-32-24)11-25(23)33(28)20-6-4-19(30)5-7-20/h3-8,11-14,16,21H,9-10,15H2,1-2H3,(H,31,32)(H,34,35)
InChIKeySHSWFEIWBZKRSQ-UHFFFAOYSA-N
MW499.54 g/mol
LogP6.30
Rot. Bonds6

About 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid (PubChem CID 155318078) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid
PubChem CID155318078
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(=O)O)cc2OC2CCOC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C29H26FN3O4/c1-16(2)28-27(22-8-3-17(29(34)35)12-26(22)37-21-9-10-36-15-21)23-13-24-18(14-31-32-24)11-25(23)33(28)20-6-4-19(30)5-7-20/h3-8,11-14,16,21H,9-10,15H2,1-2H3,(H,31,32)(H,34,35)
InChIKeySHSWFEIWBZKRSQ-UHFFFAOYSA-N
XLogP6.30
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid (CID 155318078) is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid is CC(C)c1c(-c2ccc(C(=O)O)cc2OC2CCOC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid?
The InChIKey is SHSWFEIWBZKRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-16(2)28-27(22-8-3-17(29(34)35)12-26(22)37-21-9-10-36-15-21)23-13-24-18(14-31-32-24)11-25(23)33(28)20-6-4-19(30)5-7-20/h3-8,11-14,16,21H,9-10,15H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid?
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid has a molecular weight of 499.54 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-(oxolan-3-yloxy)benzoic acid is sourced from PubChem (CID 155318078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).