1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine

C13H18N4 — CID 166192902

IUPAC1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc2[nH]c(C)cc2c1
InChIInChI=1S/C13H18N4/c1-9-6-11-7-10(4-5-12(11)17-9)8-16-13(14-2)15-3/h4-7,17H,8H2,1-3H3,(H2,14,15,16)
InChIKeyXMMIAVDGCAFRIU-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.77
Rot. Bonds2

About 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine

1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine (PubChem CID 166192902) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine
PubChem CID166192902
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc2[nH]c(C)cc2c1
InChIInChI=1S/C13H18N4/c1-9-6-11-7-10(4-5-12(11)17-9)8-16-13(14-2)15-3/h4-7,17H,8H2,1-3H3,(H2,14,15,16)
InChIKeyXMMIAVDGCAFRIU-UHFFFAOYSA-N
XLogP1.77
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

(2-methyl-1H-indol-5-yl)methylcarbamic acid
CID 118078535
1,2-dimethyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 110918471
1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea
CID 110668194
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
2,4-dichloro-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 5096662
1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 5153277
1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 3615848
2-methoxy-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 4549485
1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4101908
1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4292478
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine (CID 166192902) is 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine is C/N=C(\NC)NCc1ccc2[nH]c(C)cc2c1.
What is the InChIKey of 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine?
The InChIKey is XMMIAVDGCAFRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-9-6-11-7-10(4-5-12(11)17-9)8-16-13(14-2)15-3/h4-7,17H,8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine?
1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine has a molecular weight of 230.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine is sourced from PubChem (CID 166192902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).