(2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C23H28N4 — CID 91471707

IUPAC(2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1[nH]c2ccc(-c3ccc(N[C@@H]4C5CCN(CC5)[C@@H]4C)nc3)cc2c1C
InChIInChI=1S/C23H28N4/c1-14-15(2)25-21-6-4-18(12-20(14)21)19-5-7-22(24-13-19)26-23-16(3)27-10-8-17(23)9-11-27/h4-7,12-13,16-17,23,25H,8-11H2,1-3H3,(H,24,26)/t16-,23+/m1/s1
InChIKeyZYEHZIXAKDZPNY-MWTRTKDXSA-N
MW360.51 g/mol
LogP4.74
Rot. Bonds3

About (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 91471707) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID91471707
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name(2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1[nH]c2ccc(-c3ccc(N[C@@H]4C5CCN(CC5)[C@@H]4C)nc3)cc2c1C
InChIInChI=1S/C23H28N4/c1-14-15(2)25-21-6-4-18(12-20(14)21)19-5-7-22(24-13-19)26-23-16(3)27-10-8-17(23)9-11-27/h4-7,12-13,16-17,23,25H,8-11H2,1-3H3,(H,24,26)/t16-,23+/m1/s1
InChIKeyZYEHZIXAKDZPNY-MWTRTKDXSA-N
XLogP4.74
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 91471707) is (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is Cc1[nH]c2ccc(-c3ccc(N[C@@H]4C5CCN(CC5)[C@@H]4C)nc3)cc2c1C.
What is the InChIKey of (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ZYEHZIXAKDZPNY-MWTRTKDXSA-N. The full InChI is InChI=1S/C23H28N4/c1-14-15(2)25-21-6-4-18(12-20(14)21)19-5-7-22(24-13-19)26-23-16(3)27-10-8-17(23)9-11-27/h4-7,12-13,16-17,23,25H,8-11H2,1-3H3,(H,24,26)/t16-,23+/m1/s1.
What are the key properties of (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 360.51 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[5-(2,3-dimethyl-1H-indol-5-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 91471707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).