2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

C22H31N7 — CID 111974277

IUPAC2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c[nH]c2cc(C)ccc12)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C22H31N7/c1-16-7-8-18-17(15-26-19(18)14-16)9-11-24-22(23-2)25-12-10-21-28-27-20-6-4-3-5-13-29(20)21/h7-8,14-15,26H,3-6,9-13H2,1-2H3,(H2,23,24,25)
InChIKeyARCVSTKLQQZOCZ-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.74
Rot. Bonds6

About 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111974277) has the molecular formula C22H31N7 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
PubChem CID111974277
Molecular FormulaC22H31N7
Molecular Weight393.54 g/mol
Exact Mass393.26
IUPAC Name2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1c[nH]c2cc(C)ccc12)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C22H31N7/c1-16-7-8-18-17(15-26-19(18)14-16)9-11-24-22(23-2)25-12-10-21-28-27-20-6-4-3-5-13-29(20)21/h7-8,14-15,26H,3-6,9-13H2,1-2H3,(H2,23,24,25)
InChIKeyARCVSTKLQQZOCZ-UHFFFAOYSA-N
XLogP2.74
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110997243
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111888232
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111973628
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111260518
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111787862
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111973990
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 110997240
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111092552
1-(3-cyclopentyloxypropyl)-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974437
N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934410
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111938617
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111357910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111974277) is 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is C/N=C(\NCCc1c[nH]c2cc(C)ccc12)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
The InChIKey is ARCVSTKLQQZOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7/c1-16-7-8-18-17(15-26-19(18)14-16)9-11-24-22(23-2)25-12-10-21-28-27-20-6-4-3-5-13-29(20)21/h7-8,14-15,26H,3-6,9-13H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 393.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111974277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).