1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C20H24N4O2S — CID 111613699

IUPAC1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C20H24N4O2S/c1-21-20(23-14-17-13-16-5-3-4-6-19(16)24-17)22-12-11-15-7-9-18(10-8-15)27(2,25)26/h3-10,13,24H,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyHBRSIMAUFYZWHD-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.48
Rot. Bonds6

About 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111613699) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111613699
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C20H24N4O2S/c1-21-20(23-14-17-13-16-5-3-4-6-19(16)24-17)22-12-11-15-7-9-18(10-8-15)27(2,25)26/h3-10,13,24H,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyHBRSIMAUFYZWHD-UHFFFAOYSA-N
XLogP2.48
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295472
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111245890
1-[2-(2-chlorophenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111882826
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192288
1-[2-(furan-2-yl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111356692
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111613699) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is HBRSIMAUFYZWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-21-20(23-14-17-13-16-5-3-4-6-19(16)24-17)22-12-11-15-7-9-18(10-8-15)27(2,25)26/h3-10,13,24H,11-12,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 384.51 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111613699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).