2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine

C19H17ClN6 — CID 166627058

IUPAC2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine
SMILESN#Cc1ccc2[nH]cc(/C=N/N/C(N)=N/CCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H17ClN6/c20-16-4-1-13(2-5-16)7-8-23-19(22)26-25-12-15-11-24-18-6-3-14(10-21)9-17(15)18/h1-6,9,11-12,24H,7-8H2,(H3,22,23,26)/b25-12+
InChIKeyMLJHRILGJLEDEZ-BRJLIKDPSA-N
MW364.84 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine

2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine (PubChem CID 166627058) has the molecular formula C19H17ClN6 and a molecular weight of 364.84 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine
PubChem CID166627058
Molecular FormulaC19H17ClN6
Molecular Weight364.84 g/mol
Exact Mass364.12
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine
SMILESN#Cc1ccc2[nH]cc(/C=N/N/C(N)=N/CCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H17ClN6/c20-16-4-1-13(2-5-16)7-8-23-19(22)26-25-12-15-11-24-18-6-3-14(10-21)9-17(15)18/h1-6,9,11-12,24H,7-8H2,(H3,22,23,26)/b25-12+
InChIKeyMLJHRILGJLEDEZ-BRJLIKDPSA-N
XLogP3.17
TPSA102.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(E)-(5-cyano-7-ethyl-1H-indol-3-yl)methylideneamino]-2-(2-pyridin-3-ylethyl)guanidine
CID 166633444
N-(2-chlorobenzyl)-2-(1H-indol-3-yl)ethanamine
CID 472130
3-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-indole-5-carbonitrile
CID 10641637
3-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-indole-5-carbonitrile
CID 10665598
3-(4-Phenethylamino-cyclohex-1-enyl)-1H-indole-5-carbonitrile
CID 15290839
3-(4-Benzylamino-cyclohex-1-enyl)-1H-indole-5-carbonitrile
CID 44298930
N-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 135847967
3-{4-[4-(4-Chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-butyl}-1H-indole
CID 10386308
4-Chloro-N-{4-[3-(2-pyrrolidin-1-yl-ethyl)-1H-indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl}-thiobenzamide
CID 44376282
1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperidin-4-amine
CID 44438219
1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperidine-4-carbonitrile
CID 44438222
(Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile
CID 70682753

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine (CID 166627058) is 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine is N#Cc1ccc2[nH]cc(/C=N/N/C(N)=N/CCc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine?
The InChIKey is MLJHRILGJLEDEZ-BRJLIKDPSA-N. The full InChI is InChI=1S/C19H17ClN6/c20-16-4-1-13(2-5-16)7-8-23-19(22)26-25-12-15-11-24-18-6-3-14(10-21)9-17(15)18/h1-6,9,11-12,24H,7-8H2,(H3,22,23,26)/b25-12+.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine?
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine has a molecular weight of 364.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine is sourced from PubChem (CID 166627058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).