N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide

C26H33N3O3S — CID 11236704

IUPACN-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(Cc2c[nH]c4ccccc24)CC3)c1
InChIInChI=1S/C26H33N3O3S/c1-32-14-15-33(30,31)28-22-7-4-6-21(16-22)26-11-5-8-23(17-26)29(13-12-26)19-20-18-27-25-10-3-2-9-24(20)25/h2-4,6-7,9-10,16,18,23,27-28H,5,8,11-15,17,19H2,1H3
InChIKeyATIBMIKGFZBVTL-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.64
Rot. Bonds8

About N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide

N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide (PubChem CID 11236704) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
PubChem CID11236704
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(Cc2c[nH]c4ccccc24)CC3)c1
InChIInChI=1S/C26H33N3O3S/c1-32-14-15-33(30,31)28-22-7-4-6-21(16-22)26-11-5-8-23(17-26)29(13-12-26)19-20-18-27-25-10-3-2-9-24(20)25/h2-4,6-7,9-10,16,18,23,27-28H,5,8,11-15,17,19H2,1H3
InChIKeyATIBMIKGFZBVTL-UHFFFAOYSA-N
XLogP4.64
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
CID 90782495
2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
CID 91201439
3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline
CID 68880580
3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 11749126
N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide
CID 22064588
3-[[(2R)-2-ethylpiperidin-1-yl]methyl]-1H-indole
CID 730166
1-(1H-indol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445854
3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 11235074
3-[2-(2-methylpropyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 11312642
1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 171141392
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
1-[2-(1H-indol-3-yl)acetyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007464

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide (CID 11236704) is N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(Cc2c[nH]c4ccccc24)CC3)c1.
What is the InChIKey of N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide?
The InChIKey is ATIBMIKGFZBVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-32-14-15-33(30,31)28-22-7-4-6-21(16-22)26-11-5-8-23(17-26)29(13-12-26)19-20-18-27-25-10-3-2-9-24(20)25/h2-4,6-7,9-10,16,18,23,27-28H,5,8,11-15,17,19H2,1H3.
What are the key properties of N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide?
N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide has a molecular weight of 467.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 11236704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).