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

C15H20ClN3O — CID 78954215

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cc(C(=O)N2CCC3CCCCC32)cc(Cl)n1
InChIInChI=1S/C15H20ClN3O/c1-17-14-9-11(8-13(16)18-14)15(20)19-7-6-10-4-2-3-5-12(10)19/h8-10,12H,2-7H2,1H3,(H,17,18)
InChIKeyUCBYYPHDJSRCHY-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.18
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone (PubChem CID 78954215) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone
PubChem CID78954215
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone
SMILESCNc1cc(C(=O)N2CCC3CCCCC32)cc(Cl)n1
InChIInChI=1S/C15H20ClN3O/c1-17-14-9-11(8-13(16)18-14)15(20)19-7-6-10-4-2-3-5-12(10)19/h8-10,12H,2-7H2,1H3,(H,17,18)
InChIKeyUCBYYPHDJSRCHY-UHFFFAOYSA-N
XLogP3.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,6-dichloro-4-pyridinyl)methanone
CID 78989284
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone
CID 62174892
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[5-chloro-6-(methylamino)-3-pyridinyl]methanone
CID 82752372
[2-chloro-6-(methylamino)-4-pyridinyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62186716
(3R)-1-[2-chloro-6-(methylamino)pyridine-4-carbonyl]piperidine-3-carboxylic acid
CID 99718166
[2-chloro-6-(methylamino)-4-pyridinyl]-[(2S)-2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methanone
CID 97309825
2-chloro-N-cycloheptyl-6-(methylamino)pyridine-4-carboxamide
CID 62165625
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-6-(methylamino)pyridine-4-carboxamide
CID 62165695
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone
CID 78989235
[3-(aminomethyl)piperidin-1-yl]-[2-chloro-6-(methylamino)-4-pyridinyl]methanone;hydrochloride
CID 75469364

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone (CID 78954215) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone is CNc1cc(C(=O)N2CCC3CCCCC32)cc(Cl)n1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone?
The InChIKey is UCBYYPHDJSRCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-17-14-9-11(8-13(16)18-14)15(20)19-7-6-10-4-2-3-5-12(10)19/h8-10,12H,2-7H2,1H3,(H,17,18).
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-chloro-6-(methylamino)-4-pyridinyl]methanone has a molecular weight of 293.80 g/mol, XLogP of 3.18, 2 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-[2-chloro-6-(methylamino)-4-pyridinyl]methanone is sourced from PubChem (CID 78954215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).