6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole

C20H17BrN2 — CID 21418398

IUPAC6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole
SMILESCC(C)n1nc(-c2ccccc2)c2cc3cc(Br)ccc3cc21
InChIInChI=1S/C20H17BrN2/c1-13(2)23-19-12-15-8-9-17(21)10-16(15)11-18(19)20(22-23)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyIKTYNXGDVHADNV-UHFFFAOYSA-N
MW365.27 g/mol
LogP6.20
Rot. Bonds2

About 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole

6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole (PubChem CID 21418398) has the molecular formula C20H17BrN2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole.

Molecular Properties

Compound Name6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole
PubChem CID21418398
Molecular FormulaC20H17BrN2
Molecular Weight365.27 g/mol
Exact Mass364.06
IUPAC Name6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole
SMILESCC(C)n1nc(-c2ccccc2)c2cc3cc(Br)ccc3cc21
InChIInChI=1S/C20H17BrN2/c1-13(2)23-19-12-15-8-9-17(21)10-16(15)11-18(19)20(22-23)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyIKTYNXGDVHADNV-UHFFFAOYSA-N
XLogP6.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole?
The IUPAC name of 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole (CID 21418398) is 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole.
What is the SMILES notation for 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole?
The canonical SMILES for 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole is CC(C)n1nc(-c2ccccc2)c2cc3cc(Br)ccc3cc21.
What is the InChIKey of 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole?
The InChIKey is IKTYNXGDVHADNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2/c1-13(2)23-19-12-15-8-9-17(21)10-16(15)11-18(19)20(22-23)14-6-4-3-5-7-14/h3-13H,1-2H3.
What are the key properties of 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole?
6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole has a molecular weight of 365.27 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-phenyl-1-propan-2-ylbenzo[f]indazole is sourced from PubChem (CID 21418398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).