5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole

C25H25ClFN3O2 — CID 146486332

IUPAC5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)cc3cc4c(cnn4C4CCCCO4)cc32)cc1Cl
InChIInChI=1S/C25H25ClFN3O2/c26-20-14-19(4-5-21(20)27)29-22(16-6-9-31-10-7-16)11-17-12-24-18(13-23(17)29)15-28-30(24)25-3-1-2-8-32-25/h4-5,11-16,25H,1-3,6-10H2
InChIKeyONKYSKHFJKFWCV-UHFFFAOYSA-N
MW453.95 g/mol
LogP6.37
Rot. Bonds3

About 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole

5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole (PubChem CID 146486332) has the molecular formula C25H25ClFN3O2 and a molecular weight of 453.95 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
PubChem CID146486332
Molecular FormulaC25H25ClFN3O2
Molecular Weight453.95 g/mol
Exact Mass453.16
IUPAC Name5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)cc3cc4c(cnn4C4CCCCO4)cc32)cc1Cl
InChIInChI=1S/C25H25ClFN3O2/c26-20-14-19(4-5-21(20)27)29-22(16-6-9-31-10-7-16)11-17-12-24-18(13-23(17)29)15-28-30(24)25-3-1-2-8-32-25/h4-5,11-16,25H,1-3,6-10H2
InChIKeyONKYSKHFJKFWCV-UHFFFAOYSA-N
XLogP6.37
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole (CID 146486332) is 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole is Fc1ccc(-n2c(C3CCOCC3)cc3cc4c(cnn4C4CCCCO4)cc32)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
The InChIKey is ONKYSKHFJKFWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2/c26-20-14-19(4-5-21(20)27)29-22(16-6-9-31-10-7-16)11-17-12-24-18(13-23(17)29)15-28-30(24)25-3-1-2-8-32-25/h4-5,11-16,25H,1-3,6-10H2.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole has a molecular weight of 453.95 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole is sourced from PubChem (CID 146486332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).