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

C23H27N3 — CID 68880580

IUPAC3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline
SMILESNc1cccc(C23CCCC(C2)N(Cc2c[nH]c4ccccc24)CC3)c1
InChIInChI=1S/C23H27N3/c24-19-6-3-5-18(13-19)23-10-4-7-20(14-23)26(12-11-23)16-17-15-25-22-9-2-1-8-21(17)22/h1-3,5-6,8-9,13,15,20,25H,4,7,10-12,14,16,24H2
InChIKeyLQHCJADFLSORSX-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.84
Rot. Bonds3

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

3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline (PubChem CID 68880580) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline.

Molecular Properties

Compound Name3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline
PubChem CID68880580
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline
SMILESNc1cccc(C23CCCC(C2)N(Cc2c[nH]c4ccccc24)CC3)c1
InChIInChI=1S/C23H27N3/c24-19-6-3-5-18(13-19)23-10-4-7-20(14-23)26(12-11-23)16-17-15-25-22-9-2-1-8-21(17)22/h1-3,5-6,8-9,13,15,20,25H,4,7,10-12,14,16,24H2
InChIKeyLQHCJADFLSORSX-UHFFFAOYSA-N
XLogP4.84
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 11749126
N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
CID 11236704
1-(1H-indol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445854
3-[[(2R)-2-ethylpiperidin-1-yl]methyl]-1H-indole
CID 730166
ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752331
N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
CID 90782495
5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione
CID 20568894
2-(1H-indol-3-ylmethyl)-9-(6-oxo-1H-pyridin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
CID 56969784
3-[2-(2-methylpropyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 11312642
3-N-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 117027085
3-[(5-ethyl-2-methylpiperidin-1-yl)methyl]-1H-indole
CID 24839561
2-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 57485515

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline?
The IUPAC name of 3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline (CID 68880580) is 3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline.
What is the SMILES notation for 3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline?
The canonical SMILES for 3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline is Nc1cccc(C23CCCC(C2)N(Cc2c[nH]c4ccccc24)CC3)c1.
What is the InChIKey of 3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline?
The InChIKey is LQHCJADFLSORSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3/c24-19-6-3-5-18(13-19)23-10-4-7-20(14-23)26(12-11-23)16-17-15-25-22-9-2-1-8-21(17)22/h1-3,5-6,8-9,13,15,20,25H,4,7,10-12,14,16,24H2.
What are the key properties of 3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline?
3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline has a molecular weight of 345.49 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]aniline is sourced from PubChem (CID 68880580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).