N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C15H20BrN3O — CID 79733920

IUPACN-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1cc(NC(=O)C2CC3CCCCC3N2)ncc1Br
InChIInChI=1S/C15H20BrN3O/c1-9-6-14(17-8-11(9)16)19-15(20)13-7-10-4-2-3-5-12(10)18-13/h6,8,10,12-13,18H,2-5,7H2,1H3,(H,17,19,20)
InChIKeyBCWQJMZJLICIPK-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.01
Rot. Bonds2

About N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 79733920) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID79733920
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC NameN-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCc1cc(NC(=O)C2CC3CCCCC3N2)ncc1Br
InChIInChI=1S/C15H20BrN3O/c1-9-6-14(17-8-11(9)16)19-15(20)13-7-10-4-2-3-5-12(10)18-13/h6,8,10,12-13,18H,2-5,7H2,1H3,(H,17,19,20)
InChIKeyBCWQJMZJLICIPK-UHFFFAOYSA-N
XLogP3.01
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 79733920) is N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is Cc1cc(NC(=O)C2CC3CCCCC3N2)ncc1Br.
What is the InChIKey of N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is BCWQJMZJLICIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-9-6-14(17-8-11(9)16)19-15(20)13-7-10-4-2-3-5-12(10)18-13/h6,8,10,12-13,18H,2-5,7H2,1H3,(H,17,19,20).
What are the key properties of N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 79733920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).