N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine

C25H36N6 — CID 23283188

IUPACN-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
SMILESCN(CCc1c[nH]c2ccc(Cn3cncn3)cc12)CC1CN(CC2CCCCC2)C1
InChIInChI=1S/C25H36N6/c1-29(13-22-15-30(16-22)14-20-5-3-2-4-6-20)10-9-23-12-27-25-8-7-21(11-24(23)25)17-31-19-26-18-28-31/h7-8,11-12,18-20,22,27H,2-6,9-10,13-17H2,1H3
InChIKeyHRBKQRXTYVIKCX-UHFFFAOYSA-N
MW420.61 g/mol
LogP3.79
Rot. Bonds9

About N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine

N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine (PubChem CID 23283188) has the molecular formula C25H36N6 and a molecular weight of 420.61 g/mol. Its IUPAC name is N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound NameN-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
PubChem CID23283188
Molecular FormulaC25H36N6
Molecular Weight420.61 g/mol
Exact Mass420.30
IUPAC NameN-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
SMILESCN(CCc1c[nH]c2ccc(Cn3cncn3)cc12)CC1CN(CC2CCCCC2)C1
InChIInChI=1S/C25H36N6/c1-29(13-22-15-30(16-22)14-20-5-3-2-4-6-20)10-9-23-12-27-25-8-7-21(11-24(23)25)17-31-19-26-18-28-31/h7-8,11-12,18-20,22,27H,2-6,9-10,13-17H2,1H3
InChIKeyHRBKQRXTYVIKCX-UHFFFAOYSA-N
XLogP3.79
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283185
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
CID 67698369
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid
CID 23283223
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67085783
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine benzoate
CID 53403364
2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67365365
(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine
CID 54391884
3-[3-[4-[2-(4-fluorophenyl)propyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 19610460
N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 91281071
3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 11698398
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 118949706

Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The IUPAC name of N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine (CID 23283188) is N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine.
What is the SMILES notation for N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The canonical SMILES for N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine is CN(CCc1c[nH]c2ccc(Cn3cncn3)cc12)CC1CN(CC2CCCCC2)C1.
What is the InChIKey of N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The InChIKey is HRBKQRXTYVIKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6/c1-29(13-22-15-30(16-22)14-20-5-3-2-4-6-20)10-9-23-12-27-25-8-7-21(11-24(23)25)17-31-19-26-18-28-31/h7-8,11-12,18-20,22,27H,2-6,9-10,13-17H2,1H3.
What are the key properties of N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine has a molecular weight of 420.61 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 23283188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).