[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone

C26H23BrN4O — CID 118974282

IUPAC[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone
SMILESCCCCC(c1ccccc1)n1nc(C(=O)c2ccc3cn[nH]c3c2)c2cc(Br)ccc21
InChIInChI=1S/C26H23BrN4O/c1-2-3-9-23(17-7-5-4-6-8-17)31-24-13-12-20(27)15-21(24)25(30-31)26(32)18-10-11-19-16-28-29-22(19)14-18/h4-8,10-16,23H,2-3,9H2,1H3,(H,28,29)
InChIKeyJDMHZEAUTNYDAM-UHFFFAOYSA-N
MW487.40 g/mol
LogP6.69
Rot. Bonds7

About [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone

[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone (PubChem CID 118974282) has the molecular formula C26H23BrN4O and a molecular weight of 487.40 g/mol. Its IUPAC name is [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone.

Molecular Properties

Compound Name[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone
PubChem CID118974282
Molecular FormulaC26H23BrN4O
Molecular Weight487.40 g/mol
Exact Mass486.11
IUPAC Name[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone
SMILESCCCCC(c1ccccc1)n1nc(C(=O)c2ccc3cn[nH]c3c2)c2cc(Br)ccc21
InChIInChI=1S/C26H23BrN4O/c1-2-3-9-23(17-7-5-4-6-8-17)31-24-13-12-20(27)15-21(24)25(30-31)26(32)18-10-11-19-16-28-29-22(19)14-18/h4-8,10-16,23H,2-3,9H2,1H3,(H,28,29)
InChIKeyJDMHZEAUTNYDAM-UHFFFAOYSA-N
XLogP6.69
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone?
The IUPAC name of [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone (CID 118974282) is [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone.
What is the SMILES notation for [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone?
The canonical SMILES for [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone is CCCCC(c1ccccc1)n1nc(C(=O)c2ccc3cn[nH]c3c2)c2cc(Br)ccc21.
What is the InChIKey of [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone?
The InChIKey is JDMHZEAUTNYDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O/c1-2-3-9-23(17-7-5-4-6-8-17)31-24-13-12-20(27)15-21(24)25(30-31)26(32)18-10-11-19-16-28-29-22(19)14-18/h4-8,10-16,23H,2-3,9H2,1H3,(H,28,29).
What are the key properties of [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone?
[5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone has a molecular weight of 487.40 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-(1-phenylpentyl)indazol-3-yl]-(1H-indazol-6-yl)methanone is sourced from PubChem (CID 118974282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).