6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide

C14H13BrN4O — CID 137382296

IUPAC6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide
SMILESCC12C=CC(Br)=CC1NC(C(=O)Nc1ccnnc1)=C2
InChIInChI=1S/C14H13BrN4O/c1-14-4-2-9(15)6-12(14)19-11(7-14)13(20)18-10-3-5-16-17-8-10/h2-8,12,19H,1H3,(H,16,18,20)
InChIKeyGJIJKDYEHSITTM-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.13
Rot. Bonds2

About 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide

6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide (PubChem CID 137382296) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide
PubChem CID137382296
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide
SMILESCC12C=CC(Br)=CC1NC(C(=O)Nc1ccnnc1)=C2
InChIInChI=1S/C14H13BrN4O/c1-14-4-2-9(15)6-12(14)19-11(7-14)13(20)18-10-3-5-16-17-8-10/h2-8,12,19H,1H3,(H,16,18,20)
InChIKeyGJIJKDYEHSITTM-UHFFFAOYSA-N
XLogP2.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-oxo-N-pyridazin-4-yl-1H-pyridine-3-carboxamide
CID 177028228

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide?
The IUPAC name of 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide (CID 137382296) is 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide.
What is the SMILES notation for 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide?
The canonical SMILES for 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide is CC12C=CC(Br)=CC1NC(C(=O)Nc1ccnnc1)=C2.
What is the InChIKey of 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide?
The InChIKey is GJIJKDYEHSITTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-14-4-2-9(15)6-12(14)19-11(7-14)13(20)18-10-3-5-16-17-8-10/h2-8,12,19H,1H3,(H,16,18,20).
What are the key properties of 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide?
6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide has a molecular weight of 333.19 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3a-methyl-N-pyridazin-4-yl-1,7a-dihydroindole-2-carboxamide is sourced from PubChem (CID 137382296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).