1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole

C28H29N3O2 — CID 68710990

IUPAC1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole
SMILESCOc1ccc(-n2ccc3cc(-c4ccc(OC5C6CCN(CC6)C5C)nc4)ccc32)cc1
InChIInChI=1S/C28H29N3O2/c1-19-28(20-11-14-30(19)15-12-20)33-27-10-4-23(18-29-27)21-3-9-26-22(17-21)13-16-31(26)24-5-7-25(32-2)8-6-24/h3-10,13,16-20,28H,11-12,14-15H2,1-2H3
InChIKeyZMOWAZZARWANCV-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.56
Rot. Bonds5

About 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole

1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole (PubChem CID 68710990) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole
PubChem CID68710990
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole
SMILESCOc1ccc(-n2ccc3cc(-c4ccc(OC5C6CCN(CC6)C5C)nc4)ccc32)cc1
InChIInChI=1S/C28H29N3O2/c1-19-28(20-11-14-30(19)15-12-20)33-27-10-4-23(18-29-27)21-3-9-26-22(17-21)13-16-31(26)24-5-7-25(32-2)8-6-24/h3-10,13,16-20,28H,11-12,14-15H2,1-2H3
InChIKeyZMOWAZZARWANCV-UHFFFAOYSA-N
XLogP5.56
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole?
The IUPAC name of 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole (CID 68710990) is 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole is COc1ccc(-n2ccc3cc(-c4ccc(OC5C6CCN(CC6)C5C)nc4)ccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole?
The InChIKey is ZMOWAZZARWANCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-28(20-11-14-30(19)15-12-20)33-27-10-4-23(18-29-27)21-3-9-26-22(17-21)13-16-31(26)24-5-7-25(32-2)8-6-24/h3-10,13,16-20,28H,11-12,14-15H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole?
1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole has a molecular weight of 439.56 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[6-[(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)oxy]-3-pyridinyl]indole is sourced from PubChem (CID 68710990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).