2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine

C17H20ClN5O2S — CID 18317316

IUPAC2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine
SMILESCc1cn(S(C)(=O)=O)c2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2
InChIInChI=1S/C17H20ClN5O2S/c1-10-9-23(26(2,24)25)15-8-11(12-5-3-4-6-13(12)18)7-14(16(10)15)21-22-17(19)20/h3-6,9,11H,7-8H2,1-2H3,(H4,19,20,22)/b21-14+
InChIKeyDSVWNHHGIJKPET-KGENOOAVSA-N
MW393.90 g/mol
LogP1.97
Rot. Bonds3

About 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine

2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine (PubChem CID 18317316) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine
PubChem CID18317316
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine
SMILESCc1cn(S(C)(=O)=O)c2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2
InChIInChI=1S/C17H20ClN5O2S/c1-10-9-23(26(2,24)25)15-8-11(12-5-3-4-6-13(12)18)7-14(16(10)15)21-22-17(19)20/h3-6,9,11H,7-8H2,1-2H3,(H4,19,20,22)/b21-14+
InChIKeyDSVWNHHGIJKPET-KGENOOAVSA-N
XLogP1.97
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine
CID 57235537
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-[(Z)-[6-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-2,1-benzoxazol-4-ylidene]amino]guanidine;hydrochloride
CID 18317798
2-[(1,3-dimethyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine
CID 57093884
2-[(E)-(1,3-dimethyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine
CID 18317787
2-[(Z)-[6-(2-chlorophenyl)-3-methyl-1-(3-phenylpropyl)-6,7-dihydro-5H-indazol-4-ylidene]amino]guanidine
CID 18317448
2-[[7-(2,3-dichlorophenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
CID 57059464
2-[(E)-[2-(2-chlorophenyl)-5-methyl-2,3-dihydrochromen-4-ylidene]amino]guanidine;hydrochloride
CID 45261272
2-[[7-(2-chlorophenyl)-4-ethoxy-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 70163198
2-[(E)-[7-(2-chlorophenyl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine
CID 173270496
2-[(Z)-[6-(2-hydroxyphenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride
CID 135581655

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine (CID 18317316) is 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine is Cc1cn(S(C)(=O)=O)c2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2.
What is the InChIKey of 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine?
The InChIKey is DSVWNHHGIJKPET-KGENOOAVSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c1-10-9-23(26(2,24)25)15-8-11(12-5-3-4-6-13(12)18)7-14(16(10)15)21-22-17(19)20/h3-6,9,11H,7-8H2,1-2H3,(H4,19,20,22)/b21-14+.
What are the key properties of 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine?
2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine has a molecular weight of 393.90 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[6-(2-chlorophenyl)-3-methyl-1-methylsulfonyl-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine is sourced from PubChem (CID 18317316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).