3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole

C17H21ClN2O — CID 15157680

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole
SMILESCOc1cc2c(C3CN4CCC3CC4)c(C)[nH]c2cc1Cl
InChIInChI=1S/C17H21ClN2O/c1-10-17(13-9-20-5-3-11(13)4-6-20)12-7-16(21-2)14(18)8-15(12)19-10/h7-8,11,13,19H,3-6,9H2,1-2H3
InChIKeyLJUKQNGBBDOJPU-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.95
Rot. Bonds2

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole

3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole (PubChem CID 15157680) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole
PubChem CID15157680
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole
SMILESCOc1cc2c(C3CN4CCC3CC4)c(C)[nH]c2cc1Cl
InChIInChI=1S/C17H21ClN2O/c1-10-17(13-9-20-5-3-11(13)4-6-20)12-7-16(21-2)14(18)8-15(12)19-10/h7-8,11,13,19H,3-6,9H2,1-2H3
InChIKeyLJUKQNGBBDOJPU-UHFFFAOYSA-N
XLogP3.95
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole (CID 15157680) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole is COc1cc2c(C3CN4CCC3CC4)c(C)[nH]c2cc1Cl.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole?
The InChIKey is LJUKQNGBBDOJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-10-17(13-9-20-5-3-11(13)4-6-20)12-7-16(21-2)14(18)8-15(12)19-10/h7-8,11,13,19H,3-6,9H2,1-2H3.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole?
3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole has a molecular weight of 304.82 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-methoxy-2-methyl-1H-indole is sourced from PubChem (CID 15157680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).