[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate

C31H29F4N5O3 — CID 11813993

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate (PubChem CID 11813993) has the molecular formula C31H29F4N5O3 and a molecular weight of 595.60 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate
• PubChem CID: 11813993
• Molecular Formula: C31H29F4N5O3
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.22
• IUPAC Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate
• SMILES: O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC#C)cc3)cc3cc(F)ccc32)c1
• InChI: InChI=1S/C29H28FN5O.C2HF3O2/c1-4-14-35(2,3)25-11-8-20(9-12-25)18-33-29(36)27-17-23-16-24(30)10-13-26(23)34(27)19-21-6-5-7-22(15-21)28(31)32;3-2(4,5)1(6)7/h1,5-13,15-17H,14,18-19H2,2-3H3,(H3-,31,32,33,36);(H,6,7)
• InChIKey: YQISVXFOWNWJRO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 124.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate (CID 11813993) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC#C)cc3)cc3cc(F)ccc32)c1.

What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate?

The InChIKey is YQISVXFOWNWJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O.C2HF3O2/c1-4-14-35(2,3)25-11-8-20(9-12-25)18-33-29(36)27-17-23-16-24(30)10-13-26(23)34(27)19-21-6-5-7-22(15-21)28(31)32;3-2(4,5)1(6)7/h1,5-13,15-17H,14,18-19H2,2-3H3,(H3-,31,32,33,36);(H,6,7).

What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate?

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate has a molecular weight of 595.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11813993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).