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

C28H28FN4O+ — CID 11734475

IUPAC[4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium
SMILESCC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C28H27FN4O/c1-4-33(2,3)25-11-8-20(9-12-25)18-31-28(34)27-16-23-15-24(29)10-13-26(23)32(27)19-22-7-5-6-21(14-22)17-30/h5-16H,4,18-19H2,1-3H3/p+1
InChIKeyFHANFSFOMXPWEH-UHFFFAOYSA-O
MW455.56 g/mol
LogP5.22
Rot. Bonds7

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

[4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium (PubChem CID 11734475) has the molecular formula C28H28FN4O+ and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium
PubChem CID11734475
Molecular FormulaC28H28FN4O+
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name[4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium
SMILESCC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C28H27FN4O/c1-4-33(2,3)25-11-8-20(9-12-25)18-31-28(34)27-16-23-15-24(29)10-13-26(23)32(27)19-22-7-5-6-21(14-22)17-30/h5-16H,4,18-19H2,1-3H3/p+1
InChIKeyFHANFSFOMXPWEH-UHFFFAOYSA-O
XLogP5.22
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium iodide
CID 18327657
[4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11734499
[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11038924
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium
CID 11135735
benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride
CID 18327596
5-amino-1-[(3-cyanophenyl)methyl]-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 54425705
acetic acid;[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium;chloride
CID 18327562
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-enylazanium);acetate;chloride
CID 139902867
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902849
1-[(3-cyanophenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 10950077
bis(1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)
CID 139902853
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11814015

Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium?
The IUPAC name of [4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium (CID 11734475) is [4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium.
What is the SMILES notation for [4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium?
The canonical SMILES for [4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium is CC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C#N)c2)cc1.
What is the InChIKey of [4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium?
The InChIKey is FHANFSFOMXPWEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27FN4O/c1-4-33(2,3)25-11-8-20(9-12-25)18-31-28(34)27-16-23-15-24(29)10-13-26(23)32(27)19-22-7-5-6-21(14-22)17-30/h5-16H,4,18-19H2,1-3H3/p+1.
What are the key properties of [4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium?
[4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium has a molecular weight of 455.56 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium is sourced from PubChem (CID 11734475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).