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

C18H17BrClN5 — CID 166636118

IUPAC1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine
SMILESN/C(=N\CCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H17BrClN5/c19-14-3-6-17-16(9-14)13(10-23-17)11-24-25-18(21)22-8-7-12-1-4-15(20)5-2-12/h1-6,9-11,23H,7-8H2,(H3,21,22,25)/b24-11+
InChIKeyWBCXQJRMQBQVQB-BHGWPJFGSA-N
MW418.73 g/mol
LogP4.06
Rot. Bonds5

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

1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine (PubChem CID 166636118) has the molecular formula C18H17BrClN5 and a molecular weight of 418.73 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine
PubChem CID166636118
Molecular FormulaC18H17BrClN5
Molecular Weight418.73 g/mol
Exact Mass417.04
IUPAC Name1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine
SMILESN/C(=N\CCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H17BrClN5/c19-14-3-6-17-16(9-14)13(10-23-17)11-24-25-18(21)22-8-7-12-1-4-15(20)5-2-12/h1-6,9-11,23H,7-8H2,(H3,21,22,25)/b24-11+
InChIKeyWBCXQJRMQBQVQB-BHGWPJFGSA-N
XLogP4.06
TPSA78.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 54.06
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

N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 127036953
N-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 135847967
5-Bromo-6-chloro-1H-indole
CID 14419619
3-[(E)-[(5-bromo-1H-indol-3-yl)methylidene]amino]guanidine
CID 135717433
3-{4-[4-(4-Chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-butyl}-1H-indole
CID 10386308
4-[3-(3-Bromo-phenyl)-5-(4-chloro-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 12967034
(E)-1-(5-bromo-1H-indol-3-yl)-N-piperidin-1-ylmethanimine
CID 135521578
1-(4-bromophenyl)-3-[(E)-1H-indol-3-ylmethylideneamino]thiourea
CID 135887286
1-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 155516142
1-[(E)-(5-bromo-2-pyridinyl)methylideneamino]-3-[2-(5-chloro-1H-indol-3-yl)ethyl]thiourea
CID 155534873
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]guanidine
CID 166627058
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-cyano-7-methyl-1H-indol-3-yl)methylideneamino]guanidine
CID 166628022

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine?
The IUPAC name of 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine (CID 166636118) is 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine?
The canonical SMILES for 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine is N/C(=N\CCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine?
The InChIKey is WBCXQJRMQBQVQB-BHGWPJFGSA-N. The full InChI is InChI=1S/C18H17BrClN5/c19-14-3-6-17-16(9-14)13(10-23-17)11-24-25-18(21)22-8-7-12-1-4-15(20)5-2-12/h1-6,9-11,23H,7-8H2,(H3,21,22,25)/b24-11+.
What are the key properties of 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine?
1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine has a molecular weight of 418.73 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-[2-(4-chlorophenyl)ethyl]guanidine is sourced from PubChem (CID 166636118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).