(2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide

C12H14BrN3O — CID 93266562

IUPAC(2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide
SMILESCC(C)[C@H](Br)C(=O)Nc1cccc2cn[nH]c12
InChIInChI=1S/C12H14BrN3O/c1-7(2)10(13)12(17)15-9-5-3-4-8-6-14-16-11(8)9/h3-7,10H,1-2H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyMYQGZRSMPSQHIH-JTQLQIEISA-N
MW296.17 g/mol
LogP2.92
Rot. Bonds3

About (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide

(2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide (PubChem CID 93266562) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide
PubChem CID93266562
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name(2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide
SMILESCC(C)[C@H](Br)C(=O)Nc1cccc2cn[nH]c12
InChIInChI=1S/C12H14BrN3O/c1-7(2)10(13)12(17)15-9-5-3-4-8-6-14-16-11(8)9/h3-7,10H,1-2H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyMYQGZRSMPSQHIH-JTQLQIEISA-N
XLogP2.92
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide?
The IUPAC name of (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide (CID 93266562) is (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide is CC(C)[C@H](Br)C(=O)Nc1cccc2cn[nH]c12.
What is the InChIKey of (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide?
The InChIKey is MYQGZRSMPSQHIH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-7(2)10(13)12(17)15-9-5-3-4-8-6-14-16-11(8)9/h3-7,10H,1-2H3,(H,14,16)(H,15,17)/t10-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide?
(2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide has a molecular weight of 296.17 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(1H-indazol-7-yl)-3-methylbutanamide is sourced from PubChem (CID 93266562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).