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

C14H16Cl2N2O — CID 78989235

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone
SMILESO=C(c1cnc(Cl)c(Cl)c1)N1CCC2CCCCC21
InChIInChI=1S/C14H16Cl2N2O/c15-11-7-10(8-17-13(11)16)14(19)18-6-5-9-3-1-2-4-12(9)18/h7-9,12H,1-6H2
InChIKeyDPEMPPCAGJUSCU-UHFFFAOYSA-N
MW299.20 g/mol
LogP3.79
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone (PubChem CID 78989235) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone
PubChem CID78989235
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone
SMILESO=C(c1cnc(Cl)c(Cl)c1)N1CCC2CCCCC21
InChIInChI=1S/C14H16Cl2N2O/c15-11-7-10(8-17-13(11)16)14(19)18-6-5-9-3-1-2-4-12(9)18/h7-9,12H,1-6H2
InChIKeyDPEMPPCAGJUSCU-UHFFFAOYSA-N
XLogP3.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone with MolForge

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Related Compounds

(2-cyclohexylpyrrolidin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
CID 61050917
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[5-chloro-6-(methylamino)-3-pyridinyl]methanone
CID 82752372
(6-amino-5-chloro-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62160898
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,6-dichloro-4-pyridinyl)methanone
CID 78989284
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone
CID 78954237
(5,6-dichloro-3-pyridinyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 62330677
1-(5,6-dichloropyridine-3-carbonyl)-N-methylpiperidine-2-carboxamide
CID 60749477
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841864
methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43388589
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-chloro-3-pyridinyl)methanone
CID 82747550

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone (CID 78989235) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone is O=C(c1cnc(Cl)c(Cl)c1)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone?
The InChIKey is DPEMPPCAGJUSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c15-11-7-10(8-17-13(11)16)14(19)18-6-5-9-3-1-2-4-12(9)18/h7-9,12H,1-6H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone has a molecular weight of 299.20 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone is sourced from PubChem (CID 78989235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).