2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone

C14H18ClN3O — CID 82752072

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone
SMILESNc1ccc(Cl)c(C(=O)N2CCC3CCCCC32)n1
InChIInChI=1S/C14H18ClN3O/c15-10-5-6-12(16)17-13(10)14(19)18-8-7-9-3-1-2-4-11(9)18/h5-6,9,11H,1-4,7-8H2,(H2,16,17)
InChIKeyDNJCKZKGVXPSPH-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.72
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone (PubChem CID 82752072) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone
PubChem CID82752072
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone
SMILESNc1ccc(Cl)c(C(=O)N2CCC3CCCCC32)n1
InChIInChI=1S/C14H18ClN3O/c15-10-5-6-12(16)17-13(10)14(19)18-8-7-9-3-1-2-4-11(9)18/h5-6,9,11H,1-4,7-8H2,(H2,16,17)
InChIKeyDNJCKZKGVXPSPH-UHFFFAOYSA-N
XLogP2.72
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone 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 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone (CID 82752072) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone is Nc1ccc(Cl)c(C(=O)N2CCC3CCCCC32)n1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone?
The InChIKey is DNJCKZKGVXPSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-10-5-6-12(16)17-13(10)14(19)18-8-7-9-3-1-2-4-11(9)18/h5-6,9,11H,1-4,7-8H2,(H2,16,17).
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone has a molecular weight of 279.77 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-3-chloro-2-pyridinyl)methanone is sourced from PubChem (CID 82752072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).