2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride

C17H22ClN5 — CID 135581637

IUPAC2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride
SMILESCc1ccccc1C1C/C(=N\N=C(N)N)c2c(C)c[nH]c2C1.Cl
InChIInChI=1S/C17H21N5.ClH/c1-10-5-3-4-6-13(10)12-7-14-16(11(2)9-20-14)15(8-12)21-22-17(18)19;/h3-6,9,12,20H,7-8H2,1-2H3,(H4,18,19,22);1H/b21-15+;
InChIKeyKGHNMNUGWGCDFP-NEMIEIFKSA-N
MW331.85 g/mol
LogP2.76
Rot. Bonds2

About 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride

2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride (PubChem CID 135581637) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride
PubChem CID135581637
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC Name2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride
SMILESCc1ccccc1C1C/C(=N\N=C(N)N)c2c(C)c[nH]c2C1.Cl
InChIInChI=1S/C17H21N5.ClH/c1-10-5-3-4-6-13(10)12-7-14-16(11(2)9-20-14)15(8-12)21-22-17(18)19;/h3-6,9,12,20H,7-8H2,1-2H3,(H4,18,19,22);1H/b21-15+;
InChIKeyKGHNMNUGWGCDFP-NEMIEIFKSA-N
XLogP2.76
TPSA92.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-[6-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-2,1-benzoxazol-4-ylidene]amino]guanidine;hydrochloride
CID 18317798
2-[(Z)-[6-(2-hydroxyphenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride
CID 135581655
2-[[7-(2-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 70162401
2-[(E)-[7-(2-chlorophenyl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]guanidine
CID 10871191
2-[[7-(2-chlorophenyl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]guanidine
CID 57238782
2-[(E)-[2-(2-chlorophenyl)-5-methyl-2,3-dihydrochromen-4-ylidene]amino]guanidine;hydrochloride
CID 45261272
2-[[7-(2,3-dichlorophenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
CID 57059464
2-[[7-(2-chlorophenyl)-4-ethoxy-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 70163198
2-[[(3S)-3-methyl-2,3-dihydroinden-1-ylidene]amino]guanidine;hydrochloride
CID 70619369
2-[(E)-(1,3-dimethyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine
CID 18317787
2-[(1,3-dimethyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine
CID 57093884
2-[[7-(2-chloro-5-methylphenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 70163380

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride (CID 135581637) is 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride is Cc1ccccc1C1C/C(=N\N=C(N)N)c2c(C)c[nH]c2C1.Cl.
What is the InChIKey of 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride?
The InChIKey is KGHNMNUGWGCDFP-NEMIEIFKSA-N. The full InChI is InChI=1S/C17H21N5.ClH/c1-10-5-3-4-6-13(10)12-7-14-16(11(2)9-20-14)15(8-12)21-22-17(18)19;/h3-6,9,12,20H,7-8H2,1-2H3,(H4,18,19,22);1H/b21-15+;.
What are the key properties of 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride?
2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride has a molecular weight of 331.85 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-methyl-6-(2-methylphenyl)-1,5,6,7-tetrahydroindol-4-ylidene]amino]guanidine;hydrochloride is sourced from PubChem (CID 135581637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).