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

C14H17ClN2O — CID 78958423

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1Cl)N1CCC2CCCCC21
InChIInChI=1S/C14H17ClN2O/c15-13-11(5-3-8-16-13)14(18)17-9-7-10-4-1-2-6-12(10)17/h3,5,8,10,12H,1-2,4,6-7,9H2
InChIKeyDKFJNDHKCLXLRN-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.14
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone (PubChem CID 78958423) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone
PubChem CID78958423
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1Cl)N1CCC2CCCCC21
InChIInChI=1S/C14H17ClN2O/c15-13-11(5-3-8-16-13)14(18)17-9-7-10-4-1-2-6-12(10)17/h3,5,8,10,12H,1-2,4,6-7,9H2
InChIKeyDKFJNDHKCLXLRN-UHFFFAOYSA-N
XLogP3.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-chloro-3-pyridinyl)methanone
CID 82747550
(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 97169127
1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxamide
CID 60715718
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,3-difluoro-4-pyridinyl)methanone
CID 105381490
(2-cyclopentylpyrrolidin-1-yl)-[2-(ethylamino)-3-pyridinyl]methanone
CID 62181418
1-(2-chloropyridine-3-carbonyl)-N-methylpiperidine-2-carboxamide
CID 61052177
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 80711637
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromo-2-chloro-3-pyridinyl)methanone
CID 94334915
(3-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 104742142
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone
CID 78989235
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminothieno[2,3-b]pyridin-2-yl)methanone
CID 82752577
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829954

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone (CID 78958423) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone is O=C(c1cccnc1Cl)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone?
The InChIKey is DKFJNDHKCLXLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-13-11(5-3-8-16-13)14(18)17-9-7-10-4-1-2-6-12(10)17/h3,5,8,10,12H,1-2,4,6-7,9H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-chloro-3-pyridinyl)methanone has a molecular weight of 264.76 g/mol, XLogP of 3.14, 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-(2-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 78958423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).