N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine

C24H28N6 — CID 11625498

IUPACN-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine
SMILESCN(Cc1ccccc1)CC1CN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIInChI=1S/C24H28N6/c1-28(13-19-5-3-2-4-6-19)14-20-15-29(16-20)10-9-21-12-25-24-8-7-22(11-23(21)24)30-17-26-27-18-30/h2-8,11-12,17-18,20,25H,9-10,13-16H2,1H3
InChIKeyXQURFMIJVKLQNN-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.35
Rot. Bonds8

About N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine

N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine (PubChem CID 11625498) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine
PubChem CID11625498
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC NameN-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine
SMILESCN(Cc1ccccc1)CC1CN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1
InChIInChI=1S/C24H28N6/c1-28(13-19-5-3-2-4-6-19)14-20-15-29(16-20)10-9-21-12-25-24-8-7-22(11-23(21)24)30-17-26-27-18-30/h2-8,11-12,17-18,20,25H,9-10,13-16H2,1H3
InChIKeyXQURFMIJVKLQNN-UHFFFAOYSA-N
XLogP3.35
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-benzyl-N-methyl-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 10621020
N-benzyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
CID 10386282
3-[3-(4-benzyl-3-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67690579
4-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]morpholine
CID 19426661
N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine
CID 22100287
3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67594021
3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10787240
3-[3-[(3aS,6aR)-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 18665175
3-[2-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10834908
3-ethyl-5-(1,2,4-triazol-4-yl)-1H-indole
CID 57263001
3-[3-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 54217225
1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283184

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine?
The IUPAC name of N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine (CID 11625498) is N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine.
What is the SMILES notation for N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine?
The canonical SMILES for N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine is CN(Cc1ccccc1)CC1CN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1.
What is the InChIKey of N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine?
The InChIKey is XQURFMIJVKLQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6/c1-28(13-19-5-3-2-4-6-19)14-20-15-29(16-20)10-9-21-12-25-24-8-7-22(11-23(21)24)30-17-26-27-18-30/h2-8,11-12,17-18,20,25H,9-10,13-16H2,1H3.
What are the key properties of N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine?
N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine has a molecular weight of 400.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine is sourced from PubChem (CID 11625498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).