1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole

C14H19ClN2 — CID 82750360

IUPAC1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESClCc1cc(N2CCC3CCCCC32)ccn1
InChIInChI=1S/C14H19ClN2/c15-10-12-9-13(5-7-16-12)17-8-6-11-3-1-2-4-14(11)17/h5,7,9,11,14H,1-4,6,8,10H2
InChIKeyRDKGVTIQEZCLEZ-UHFFFAOYSA-N
MW250.77 g/mol
LogP3.59
Rot. Bonds2

About 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole

1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82750360) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82750360
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESClCc1cc(N2CCC3CCCCC32)ccn1
InChIInChI=1S/C14H19ClN2/c15-10-12-9-13(5-7-16-12)17-8-6-11-3-1-2-4-14(11)17/h5,7,9,11,14H,1-4,6,8,10H2
InChIKeyRDKGVTIQEZCLEZ-UHFFFAOYSA-N
XLogP3.59
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82750360) is 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole is ClCc1cc(N2CCC3CCCCC32)ccn1.
What is the InChIKey of 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is RDKGVTIQEZCLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c15-10-12-9-13(5-7-16-12)17-8-6-11-3-1-2-4-14(11)17/h5,7,9,11,14H,1-4,6,8,10H2.
What are the key properties of 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole?
1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 250.77 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82750360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).