3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol

C26H18FN5O — CID 137087586

IUPAC3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
SMILESNc1cccc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C26H18FN5O/c27-17-6-16(8-19(33)10-17)22-12-29-13-25-20(22)11-24(30-25)26-21-9-15(4-5-23(21)31-32-26)14-2-1-3-18(28)7-14/h1-13,30,33H,28H2,(H,31,32)
InChIKeyPNEPDDXYGVFURV-UHFFFAOYSA-N
MW435.46 g/mol
LogP5.87
Rot. Bonds3

About 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol

3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol (PubChem CID 137087586) has the molecular formula C26H18FN5O and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
PubChem CID137087586
Molecular FormulaC26H18FN5O
Molecular Weight435.46 g/mol
Exact Mass435.15
IUPAC Name3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
SMILESNc1cccc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C26H18FN5O/c27-17-6-16(8-19(33)10-17)22-12-29-13-25-20(22)11-24(30-25)26-21-9-15(4-5-23(21)31-32-26)14-2-1-3-18(28)7-14/h1-13,30,33H,28H2,(H,31,32)
InChIKeyPNEPDDXYGVFURV-UHFFFAOYSA-N
XLogP5.87
TPSA103.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol (CID 137087586) is 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol is Nc1cccc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)c3c2)c1.
What is the InChIKey of 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?
The InChIKey is PNEPDDXYGVFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O/c27-17-6-16(8-19(33)10-17)22-12-29-13-25-20(22)11-24(30-25)26-21-9-15(4-5-23(21)31-32-26)14-2-1-3-18(28)7-14/h1-13,30,33H,28H2,(H,31,32).
What are the key properties of 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol has a molecular weight of 435.46 g/mol, XLogP of 5.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(3-aminophenyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137087586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).