2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C23H25N5O — CID 111552765

IUPAC2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1c(C)[nH]c2ccccc12)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C23H25N5O/c1-16-19(20-10-6-7-11-21(20)27-16)12-13-25-23(24-2)26-14-18-15-29-22(28-18)17-8-4-3-5-9-17/h3-11,15,27H,12-14H2,1-2H3,(H2,24,25,26)
InChIKeyVEUUGGCRAUKXMZ-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.04
Rot. Bonds6

About 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111552765) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111552765
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1c(C)[nH]c2ccccc12)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C23H25N5O/c1-16-19(20-10-6-7-11-21(20)27-16)12-13-25-23(24-2)26-14-18-15-29-22(28-18)17-8-4-3-5-9-17/h3-11,15,27H,12-14H2,1-2H3,(H2,24,25,26)
InChIKeyVEUUGGCRAUKXMZ-UHFFFAOYSA-N
XLogP4.04
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(thiophen-3-ylmethyl)guanidine
CID 111941129
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-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934519
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980954
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551733
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-prop-2-enylguanidine
CID 110981811
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553910
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351457
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552480
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111980608

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111552765) is 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(/NCCc1c(C)[nH]c2ccccc12)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is VEUUGGCRAUKXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-19(20-10-6-7-11-21(20)27-16)12-13-25-23(24-2)26-14-18-15-29-22(28-18)17-8-4-3-5-9-17/h3-11,15,27H,12-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 387.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111552765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).