acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride

C31H35ClFN5O3 — CID 18327562

About acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride

acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride (PubChem CID 18327562) has the molecular formula C31H35ClFN5O3 and a molecular weight of 580.10 g/mol. Its IUPAC name is acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride.

Molecular Properties

• Compound Name: acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride
• PubChem CID: 18327562
• Molecular Formula: C31H35ClFN5O3
• Molecular Weight: 580.10 g/mol
• Exact Mass: 579.24
• IUPAC Name: acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride
• SMILES: CC(=O)O.[Cl-].[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC=C)cc3)cc3cc(F)ccc32)c1
• InChI: InChI=1S/C29H30FN5O.C2H4O2.ClH/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;1-2(3)4;/h4-13,15-17H,1,14,18-19H2,2-3H3,(H3-,31,32,33,36);1H3,(H,3,4);1H
• InChIKey: PNGLSNRYCJDXCM-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 121.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.10
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride?

The IUPAC name of acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride (CID 18327562) is acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride.

What is the SMILES notation for acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride?

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

What is the InChIKey of acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride?

The InChIKey is PNGLSNRYCJDXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O.C2H4O2.ClH/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;1-2(3)4;/h4-13,15-17H,1,14,18-19H2,2-3H3,(H3-,31,32,33,36);1H3,(H,3,4);1H.

What are the key properties of acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride?

acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride has a molecular weight of 580.10 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride is sourced from PubChem (CID 18327562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).