benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium

C34H35FN5O+ — CID 11082882

IUPACbenzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3c(C)c(F)ccc32)c1
InChIInChI=1S/C34H34FN5O/c1-23-29-19-32(39(31(29)17-16-30(23)35)21-26-10-7-11-27(18-26)33(36)37)34(41)38-20-24-12-14-28(15-13-24)40(2,3)22-25-8-5-4-6-9-25/h4-19H,20-22H2,1-3H3,(H3-,36,37,38,41)/p+1
InChIKeySFFPYZNRYZUJGI-UHFFFAOYSA-O
MW548.69 g/mol
LogP6.12
Rot. Bonds9

About benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium

benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium (PubChem CID 11082882) has the molecular formula C34H35FN5O+ and a molecular weight of 548.69 g/mol. Its IUPAC name is benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium
PubChem CID11082882
Molecular FormulaC34H35FN5O+
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Namebenzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3c(C)c(F)ccc32)c1
InChIInChI=1S/C34H34FN5O/c1-23-29-19-32(39(31(29)17-16-30(23)35)21-26-10-7-11-27(18-26)33(36)37)34(41)38-20-24-12-14-28(15-13-24)40(2,3)22-25-8-5-4-6-9-25/h4-19H,20-22H2,1-3H3,(H3-,36,37,38,41)/p+1
InChIKeySFFPYZNRYZUJGI-UHFFFAOYSA-O
XLogP6.12
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 56.12
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 benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium?
The IUPAC name of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium (CID 11082882) is benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium.
What is the SMILES notation for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium?
The canonical SMILES for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3c(C)c(F)ccc32)c1.
What is the InChIKey of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium?
The InChIKey is SFFPYZNRYZUJGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H34FN5O/c1-23-29-19-32(39(31(29)17-16-30(23)35)21-26-10-7-11-27(18-26)33(36)37)34(41)38-20-24-12-14-28(15-13-24)40(2,3)22-25-8-5-4-6-9-25/h4-19H,20-22H2,1-3H3,(H3-,36,37,38,41)/p+1.
What are the key properties of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium?
benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium has a molecular weight of 548.69 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium is sourced from PubChem (CID 11082882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).