2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine

C22H28N4O3 — CID 111781162

IUPAC2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCCc1c[nH]c2c(C)cccc12)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H28N4O3/c1-14-7-6-8-17-15(13-25-20(14)17)9-10-24-22(23-2)26-16-11-18(27-3)21(29-5)19(12-16)28-4/h6-8,11-13,25H,9-10H2,1-5H3,(H2,23,24,26)
InChIKeyPNTSVEOLVCBAIW-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.73
Rot. Bonds7

About 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine

2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 111781162) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID111781162
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCCc1c[nH]c2c(C)cccc12)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H28N4O3/c1-14-7-6-8-17-15(13-25-20(14)17)9-10-24-22(23-2)26-16-11-18(27-3)21(29-5)19(12-16)28-4/h6-8,11-13,25H,9-10H2,1-5H3,(H2,23,24,26)
InChIKeyPNTSVEOLVCBAIW-UHFFFAOYSA-N
XLogP3.73
TPSA79.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.73
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-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111782543
1-cyclopropyl-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111464836
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 111781710
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111785682
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111787128
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377106
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111783800
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111780766
2-methyl-1-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111835136
1-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111781702
1-[2-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827832

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine (CID 111781162) is 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine is C/N=C(\NCCc1c[nH]c2c(C)cccc12)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is PNTSVEOLVCBAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-7-6-8-17-15(13-25-20(14)17)9-10-24-22(23-2)26-16-11-18(27-3)21(29-5)19(12-16)28-4/h6-8,11-13,25H,9-10H2,1-5H3,(H2,23,24,26).
What are the key properties of 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 396.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 111781162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).