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

C18H17Cl2N5 — CID 166632353

IUPAC1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine
SMILESN/C(=N\CCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H17Cl2N5/c19-14-3-1-12(2-4-14)7-8-22-18(21)25-24-11-13-10-23-17-6-5-15(20)9-16(13)17/h1-6,9-11,23H,7-8H2,(H3,21,22,25)/b24-11+
InChIKeyFYFUCVQCMZCVMF-BHGWPJFGSA-N
MW374.28 g/mol
LogP3.96
Rot. Bonds5

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

1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine (PubChem CID 166632353) has the molecular formula C18H17Cl2N5 and a molecular weight of 374.28 g/mol. Its IUPAC name is 1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine
PubChem CID166632353
Molecular FormulaC18H17Cl2N5
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Name1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine
SMILESN/C(=N\CCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H17Cl2N5/c19-14-3-1-12(2-4-14)7-8-22-18(21)25-24-11-13-10-23-17-6-5-15(20)9-16(13)17/h1-6,9-11,23H,7-8H2,(H3,21,22,25)/b24-11+
InChIKeyFYFUCVQCMZCVMF-BHGWPJFGSA-N
XLogP3.96
TPSA78.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine?
The IUPAC name of 1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine (CID 166632353) is 1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine?
The canonical SMILES for 1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine is N/C(=N\CCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine?
The InChIKey is FYFUCVQCMZCVMF-BHGWPJFGSA-N. The full InChI is InChI=1S/C18H17Cl2N5/c19-14-3-1-12(2-4-14)7-8-22-18(21)25-24-11-13-10-23-17-6-5-15(20)9-16(13)17/h1-6,9-11,23H,7-8H2,(H3,21,22,25)/b24-11+.
What are the key properties of 1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine?
1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine has a molecular weight of 374.28 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-chloro-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine is sourced from PubChem (CID 166632353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).