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

C18H17ClN6O2 — CID 166632509

IUPAC2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine
SMILESN/C(=N\CCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H17ClN6O2/c19-14-3-1-12(2-4-14)7-8-21-18(20)24-23-11-13-10-22-17-6-5-15(25(26)27)9-16(13)17/h1-6,9-11,22H,7-8H2,(H3,20,21,24)/b23-11+
InChIKeyHJKYDIBOBYLUKL-FOKLQQMPSA-N
MW384.83 g/mol
LogP3.21
Rot. Bonds6

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

2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine (PubChem CID 166632509) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine
PubChem CID166632509
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine
SMILESN/C(=N\CCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H17ClN6O2/c19-14-3-1-12(2-4-14)7-8-21-18(20)24-23-11-13-10-22-17-6-5-15(25(26)27)9-16(13)17/h1-6,9-11,22H,7-8H2,(H3,20,21,24)/b23-11+
InChIKeyHJKYDIBOBYLUKL-FOKLQQMPSA-N
XLogP3.21
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-3-yl)ethanone (4-nitrophenyl)hydrazone
CID 135403175
5-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 53263
N-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 135847967
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
1H-indole-3-carbaldehyde (4-nitrophenyl)hydrazone
CID 135472352
5-Nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole--hydrogen chloride (1/1)
CID 53262
1H-Indole, 5-nitro-3-(1,2,3,6-tetrahydro-1-propyl-4-pyridinyl)-, monohydrochloride
CID 3066255
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
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(4-fluoro-1H-indol-3-yl)methylideneamino]guanidine
CID 166631614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine (CID 166632509) is 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine is N/C(=N\CCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine?
The InChIKey is HJKYDIBOBYLUKL-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H17ClN6O2/c19-14-3-1-12(2-4-14)7-8-21-18(20)24-23-11-13-10-22-17-6-5-15(25(26)27)9-16(13)17/h1-6,9-11,22H,7-8H2,(H3,20,21,24)/b23-11+.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine?
2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine has a molecular weight of 384.83 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-1-[(E)-(5-nitro-1H-indol-3-yl)methylideneamino]guanidine is sourced from PubChem (CID 166632509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).