N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine

C26H33N3O — CID 141288029

IUPACN-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine
SMILESCOc1ccc(Cn2cc(CCNCC34CCN(CC3)CC4)c3ccccc32)cc1
InChIInChI=1S/C26H33N3O/c1-30-23-8-6-21(7-9-23)18-29-19-22(24-4-2-3-5-25(24)29)10-14-27-20-26-11-15-28(16-12-26)17-13-26/h2-9,19,27H,10-18,20H2,1H3
InChIKeyGYBUOQMBDHHBGV-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.32
Rot. Bonds8

About N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine

N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine (PubChem CID 141288029) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine
PubChem CID141288029
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC NameN-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine
SMILESCOc1ccc(Cn2cc(CCNCC34CCN(CC3)CC4)c3ccccc32)cc1
InChIInChI=1S/C26H33N3O/c1-30-23-8-6-21(7-9-23)18-29-19-22(24-4-2-3-5-25(24)29)10-14-27-20-26-11-15-28(16-12-26)17-13-26/h2-9,19,27H,10-18,20H2,1H3
InChIKeyGYBUOQMBDHHBGV-UHFFFAOYSA-N
XLogP4.32
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 124825077
N-[(2R)-4-(1-benzylindol-3-yl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 2717065
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
N-[2-(2,5-dimethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
CID 20899943
methyl 5-[2-(1-benzylindol-3-yl)ethylamino]-1,3,4-oxadiazole-2-carboxylate
CID 46188080
2-(4-methoxyphenyl)-N-[(1-propan-2-ylindol-3-yl)methyl]ethanamine
CID 124798455
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207496
N-[(1-benzylindol-3-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 124818287
3-(1-benzylindol-3-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 4616420
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3-methoxypropan-1-amine
CID 124788822
N-[2-(1-benzylindol-3-yl)ethyl]-6-methyl-1,2,4,5-tetrazin-3-amine
CID 101017415
2-(1-benzylindol-3-yl)ethanol
CID 13134935

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine (CID 141288029) is N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine is COc1ccc(Cn2cc(CCNCC34CCN(CC3)CC4)c3ccccc32)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine?
The InChIKey is GYBUOQMBDHHBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-30-23-8-6-21(7-9-23)18-29-19-22(24-4-2-3-5-25(24)29)10-14-27-20-26-11-15-28(16-12-26)17-13-26/h2-9,19,27H,10-18,20H2,1H3.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine?
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine has a molecular weight of 403.57 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[1-[(4-methoxyphenyl)methyl]indol-3-yl]ethanamine is sourced from PubChem (CID 141288029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).