2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine

C18H22N4S — CID 111941129

IUPAC2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1c(C)[nH]c2ccccc12)NCc1ccsc1
InChIInChI=1S/C18H22N4S/c1-13-15(16-5-3-4-6-17(16)22-13)7-9-20-18(19-2)21-11-14-8-10-23-12-14/h3-6,8,10,12,22H,7,9,11H2,1-2H3,(H2,19,20,21)
InChIKeyOWKMPOWMRZCAFP-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.45
Rot. Bonds5

About 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine

2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111941129) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111941129
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1c(C)[nH]c2ccccc12)NCc1ccsc1
InChIInChI=1S/C18H22N4S/c1-13-15(16-5-3-4-6-17(16)22-13)7-9-20-18(19-2)21-11-14-8-10-23-12-14/h3-6,8,10,12,22H,7,9,11H2,1-2H3,(H2,19,20,21)
InChIKeyOWKMPOWMRZCAFP-UHFFFAOYSA-N
XLogP3.45
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351457
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110941362
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552765
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934519
2-methyl-1-(3-methylbutyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110978462
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
CID 110981811
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941271
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111881761
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 110975381
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111580800
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 109430781
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111941129) is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCCc1c(C)[nH]c2ccccc12)NCc1ccsc1.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is OWKMPOWMRZCAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-13-15(16-5-3-4-6-17(16)22-13)7-9-20-18(19-2)21-11-14-8-10-23-12-14/h3-6,8,10,12,22H,7,9,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 326.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111941129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).