2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine

C20H19ClN6 — CID 166628022

IUPAC2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine
SMILESCc1cc(C#N)cc2c(/C=N/N/C(N)=N/CCc3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C20H19ClN6/c1-13-8-15(10-22)9-18-16(11-25-19(13)18)12-26-27-20(23)24-7-6-14-2-4-17(21)5-3-14/h2-5,8-9,11-12,25H,6-7H2,1H3,(H3,23,24,27)/b26-12+
InChIKeyCAVPQAUYRLLGPB-RPPGKUMJSA-N
MW378.87 g/mol
LogP3.48
Rot. Bonds5

About 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine

2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine (PubChem CID 166628022) has the molecular formula C20H19ClN6 and a molecular weight of 378.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine
PubChem CID166628022
Molecular FormulaC20H19ClN6
Molecular Weight378.87 g/mol
Exact Mass378.14
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine
SMILESCc1cc(C#N)cc2c(/C=N/N/C(N)=N/CCc3ccc(Cl)cc3)c[nH]c12
InChIInChI=1S/C20H19ClN6/c1-13-8-15(10-22)9-18-16(11-25-19(13)18)12-26-27-20(23)24-7-6-14-2-4-17(21)5-3-14/h2-5,8-9,11-12,25H,6-7H2,1H3,(H3,23,24,27)/b26-12+
InChIKeyCAVPQAUYRLLGPB-RPPGKUMJSA-N
XLogP3.48
TPSA102.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.87
LogP ≤ 53.48
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
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
N-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 135847967
(Z)-2-(3,4-dichlorophenyl)-3-(1H-indol-5-yl)prop-2-enenitrile
CID 70682753
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine
CID 166627058
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(7-methyl-1H-indol-3-yl)methylideneamino]guanidine
CID 166628901
(Z)-3-(4-chlorophenyl)-2-(1H-indol-3-yl)prop-2-enenitrile
CID 49854955
(Z)-2-(3,4-dichlorophenyl)-3-(5-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 70684835
RXFP3 agonist 1
CID 162679306
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]guanidine
CID 166627988
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(6-methyl-1H-indol-3-yl)methylideneamino]guanidine
CID 166628233

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine (CID 166628022) is 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine is Cc1cc(C#N)cc2c(/C=N/N/C(N)=N/CCc3ccc(Cl)cc3)c[nH]c12.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine?
The InChIKey is CAVPQAUYRLLGPB-RPPGKUMJSA-N. The full InChI is InChI=1S/C20H19ClN6/c1-13-8-15(10-22)9-18-16(11-25-19(13)18)12-26-27-20(23)24-7-6-14-2-4-17(21)5-3-14/h2-5,8-9,11-12,25H,6-7H2,1H3,(H3,23,24,27)/b26-12+.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine?
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine has a molecular weight of 378.87 g/mol, XLogP of 3.48, 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-7-methyl-1H-indol-3-yl)methylideneamino]guanidine is sourced from PubChem (CID 166628022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).