[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium

C28H31FN5O+ — CID 11828044

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC)cc3)cc3cc(F)ccc32)c1
InChIInChI=1S/C28H30FN5O/c1-4-34(2,3)24-11-8-19(9-12-24)17-32-28(35)26-16-22-15-23(29)10-13-25(22)33(26)18-20-6-5-7-21(14-20)27(30)31/h5-16H,4,17-18H2,1-3H3,(H3-,30,31,32,35)/p+1
InChIKeyJYNWGVLVJLZPQG-UHFFFAOYSA-O
MW472.59 g/mol
LogP4.63
Rot. Bonds8

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium (PubChem CID 11828044) has the molecular formula C28H31FN5O+ and a molecular weight of 472.59 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium
PubChem CID11828044
Molecular FormulaC28H31FN5O+
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC)cc3)cc3cc(F)ccc32)c1
InChIInChI=1S/C28H30FN5O/c1-4-34(2,3)24-11-8-19(9-12-24)17-32-28(35)26-16-22-15-23(29)10-13-25(22)33(26)18-20-6-5-7-21(14-20)27(30)31/h5-16H,4,17-18H2,1-3H3,(H3-,30,31,32,35)/p+1
InChIKeyJYNWGVLVJLZPQG-UHFFFAOYSA-O
XLogP4.63
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium (CID 11828044) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC)cc3)cc3cc(F)ccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium?
The InChIKey is JYNWGVLVJLZPQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30FN5O/c1-4-34(2,3)24-11-8-19(9-12-24)17-32-28(35)26-16-22-15-23(29)10-13-25(22)33(26)18-20-6-5-7-21(14-20)27(30)31/h5-16H,4,17-18H2,1-3H3,(H3-,30,31,32,35)/p+1.
What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium has a molecular weight of 472.59 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium is sourced from PubChem (CID 11828044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).