1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine

C12H13F3N6 — CID 146250279

IUPAC1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine
SMILESNC(N)=N/C(N)=N/CCc1c[nH]c2c(F)c(F)c(F)cc12
InChIInChI=1S/C12H13F3N6/c13-7-3-6-5(1-2-19-12(18)21-11(16)17)4-20-10(6)9(15)8(7)14/h3-4,20H,1-2H2,(H6,16,17,18,19,21)
InChIKeyJNJPZZNLOVQCBX-UHFFFAOYSA-N
MW298.27 g/mol
LogP0.72
Rot. Bonds3

About 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine

1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine (PubChem CID 146250279) has the molecular formula C12H13F3N6 and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine
PubChem CID146250279
Molecular FormulaC12H13F3N6
Molecular Weight298.27 g/mol
Exact Mass298.12
IUPAC Name1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine
SMILESNC(N)=N/C(N)=N/CCc1c[nH]c2c(F)c(F)c(F)cc12
InChIInChI=1S/C12H13F3N6/c13-7-3-6-5(1-2-19-12(18)21-11(16)17)4-20-10(6)9(15)8(7)14/h3-4,20H,1-2H2,(H6,16,17,18,19,21)
InChIKeyJNJPZZNLOVQCBX-UHFFFAOYSA-N
XLogP0.72
TPSA118.57 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(diaminomethylidene)-2-[2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethyl]guanidine
CID 146250137
1-(diaminomethylidene)-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 134604131
2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 134604088
1-(diaminomethylidene)-2-[2-(4,5,6-trifluoro-1,8-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]guanidine
CID 134604113
2-chloro-N-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]acetamide
CID 146100755
N-ethyl-N-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]propan-1-amine
CID 166157959
2-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111424482
1-(diaminomethylidene)-2-[2-(4-methylfuran-3-yl)ethyl]guanidine
CID 138455916
2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 162339868
1-(diaminomethylidene)-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 114165563
2-(5-fluoro-7-methoxy-1H-indol-3-yl)ethanamine
CID 18702266
1-(diaminomethylidene)-2-[(2-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 118466220

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine (CID 146250279) is 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine is NC(N)=N/C(N)=N/CCc1c[nH]c2c(F)c(F)c(F)cc12.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is JNJPZZNLOVQCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6/c13-7-3-6-5(1-2-19-12(18)21-11(16)17)4-20-10(6)9(15)8(7)14/h3-4,20H,1-2H2,(H6,16,17,18,19,21).
What are the key properties of 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine?
1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 298.27 g/mol, XLogP of 0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 146250279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).