2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine

C19H20ClN5 — CID 166628901

IUPAC2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine
SMILESCc1cccc2c(/C=N/N/C(N)=N/CCc3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C19H20ClN5/c1-13-3-2-4-17-15(11-23-18(13)17)12-24-25-19(21)22-10-9-14-5-7-16(20)8-6-14/h2-8,11-12,23H,9-10H2,1H3,(H3,21,22,25)/b24-12+
InChIKeyXJRUAPDZZCCZJL-WYMPLXKRSA-N
MW353.86 g/mol
LogP3.61
Rot. Bonds5

About 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine

2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine (PubChem CID 166628901) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine
PubChem CID166628901
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine
SMILESCc1cccc2c(/C=N/N/C(N)=N/CCc3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C19H20ClN5/c1-13-3-2-4-17-15(11-23-18(13)17)12-24-25-19(21)22-10-9-14-5-7-16(20)8-6-14/h2-8,11-12,23H,9-10H2,1H3,(H3,21,22,25)/b24-12+
InChIKeyXJRUAPDZZCCZJL-WYMPLXKRSA-N
XLogP3.61
TPSA78.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 53.61
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-[(4-chlorophenyl)methyl]-1-[(E)-(5-methoxy-7-methyl-1H-indol-3-yl)methylideneamino]guanidine
CID 166633812
1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine
CID 172929920
1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine
CID 135462953
1-butan-2-yl-2-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111464833
1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde
CID 142998044
1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(3-phenylpropyl)guanidine
CID 135465941
3-[(4-chlorophenyl)sulfamoyl]-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135715970
1-(4-methoxyphenyl)-2-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111808947
4-amino-3,5,6-trichloro-N-[(7-ethyl-1H-indol-3-yl)methylideneamino]pyridine-2-carboxamide
CID 4320116
2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111024765
N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]thiophene-2-carboxamide
CID 135557951
1,2-bis[(Z)-1H-indol-3-ylmethylideneamino]guanidine
CID 136742284

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine (CID 166628901) is 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine is Cc1cccc2c(/C=N/N/C(N)=N/CCc3ccc(Cl)cc3)c[nH]c12.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine?
The InChIKey is XJRUAPDZZCCZJL-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H20ClN5/c1-13-3-2-4-17-15(11-23-18(13)17)12-24-25-19(21)22-10-9-14-5-7-16(20)8-6-14/h2-8,11-12,23H,9-10H2,1H3,(H3,21,22,25)/b24-12+.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine?
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine has a molecular weight of 353.86 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine is sourced from PubChem (CID 166628901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).