1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one

C23H30N2O2 — CID 129114771

IUPAC1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one
SMILESCOc1ccc2[nH]cc(C(C)CC(=O)N3CC4CCC5CC4CC3C5)c2c1
InChIInChI=1S/C23H30N2O2/c1-14(21-12-24-22-6-5-19(27-2)11-20(21)22)7-23(26)25-13-16-4-3-15-8-17(16)10-18(25)9-15/h5-6,11-12,14-18,24H,3-4,7-10,13H2,1-2H3
InChIKeyLBZBZSAYAXOBCI-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.71
Rot. Bonds4

About 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one

1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one (PubChem CID 129114771) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one
PubChem CID129114771
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one
SMILESCOc1ccc2[nH]cc(C(C)CC(=O)N3CC4CCC5CC4CC3C5)c2c1
InChIInChI=1S/C23H30N2O2/c1-14(21-12-24-22-6-5-19(27-2)11-20(21)22)7-23(26)25-13-16-4-3-15-8-17(16)10-18(25)9-15/h5-6,11-12,14-18,24H,3-4,7-10,13H2,1-2H3
InChIKeyLBZBZSAYAXOBCI-UHFFFAOYSA-N
XLogP4.71
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one with MolForge

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Related Compounds

4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
1-dimethoxyphosphoryl-4-(5-methoxy-1H-indol-3-yl)pentan-2-one
CID 102085715
ethyl 3-(5-methoxy-1H-indol-3-yl)pentanoate
CID 54293659
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
3-(5-ethoxy-1H-indol-3-yl)butanoic acid
CID 82277509
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile
CID 129113754
N-[1-(5-methoxy-1H-indol-3-yl)propyl]propanamide
CID 175009120
(3S)-3-(5-methoxy-1H-indol-3-yl)hexan-1-ol
CID 46914834
ethyl 2-(5-methoxy-1H-indol-3-yl)-3-methylpentanoate
CID 102584304
1-(5-methoxy-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 663738

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one (CID 129114771) is 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one is COc1ccc2[nH]cc(C(C)CC(=O)N3CC4CCC5CC4CC3C5)c2c1.
What is the InChIKey of 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one?
The InChIKey is LBZBZSAYAXOBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-14(21-12-24-22-6-5-19(27-2)11-20(21)22)7-23(26)25-13-16-4-3-15-8-17(16)10-18(25)9-15/h5-6,11-12,14-18,24H,3-4,7-10,13H2,1-2H3.
What are the key properties of 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one?
1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one has a molecular weight of 366.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azatricyclo[5.3.1.04,9]undecan-2-yl)-3-(5-methoxy-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 129114771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).