1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

C19H20FN5O2 — CID 111972382

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20FN5O2/c1-21-19(24-11-13-3-2-4-16(9-13)25(26)27)22-8-7-14-12-23-18-6-5-15(20)10-17(14)18/h2-6,9-10,12,23H,7-8,11H2,1H3,(H2,21,22,24)
InChIKeyZMTCRLZHWNQOSF-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.12
Rot. Bonds6

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111972382) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111972382
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20FN5O2/c1-21-19(24-11-13-3-2-4-16(9-13)25(26)27)22-8-7-14-12-23-18-6-5-15(20)10-17(14)18/h2-6,9-10,12,23H,7-8,11H2,1H3,(H2,21,22,24)
InChIKeyZMTCRLZHWNQOSF-UHFFFAOYSA-N
XLogP3.12
TPSA95.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.12
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111972603
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111972620
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111788113
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111973300
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110996501
N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111972457
2-[3-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111972742
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111973299
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111972382) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is ZMTCRLZHWNQOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-21-19(24-11-13-3-2-4-16(9-13)25(26)27)22-8-7-14-12-23-18-6-5-15(20)10-17(14)18/h2-6,9-10,12,23H,7-8,11H2,1H3,(H2,21,22,24).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 369.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111972382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).