[4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate

C29H26ClF3N4O3 — CID 11734499

IUPAC[4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3n2Cc2cccc(C#N)c2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H25ClN4O.C2HF3O2/c1-32(2,3)24-10-7-19(8-11-24)17-30-27(33)26-15-22-14-23(28)9-12-25(22)31(26)18-21-6-4-5-20(13-21)16-29;3-2(4,5)1(6)7/h4-15H,17-18H2,1-3H3;(H,6,7)
InChIKeyURLARWZBJSHZLI-UHFFFAOYSA-N
MW571.00 g/mol
LogP4.64
Rot. Bonds6

About [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate

[4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 11734499) has the molecular formula C29H26ClF3N4O3 and a molecular weight of 571.00 g/mol. Its IUPAC name is [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID11734499
Molecular FormulaC29H26ClF3N4O3
Molecular Weight571.00 g/mol
Exact Mass570.16
IUPAC Name[4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3n2Cc2cccc(C#N)c2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H25ClN4O.C2HF3O2/c1-32(2,3)24-10-7-19(8-11-24)17-30-27(33)26-15-22-14-23(28)9-12-25(22)31(26)18-21-6-4-5-20(13-21)16-29;3-2(4,5)1(6)7/h4-15H,17-18H2,1-3H3;(H,6,7)
InChIKeyURLARWZBJSHZLI-UHFFFAOYSA-N
XLogP4.64
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.00
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11038924
[4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium
CID 11734475
[4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium iodide
CID 18327657
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902849
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902848
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 86757724
5-amino-1-[(3-cyanophenyl)methyl]-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 54425705
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11814015
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
1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
CID 11103488
5-cyano-N-(3-methoxypropyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
CID 59205431
1-[(3-cyanophenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 10950077

Frequently Asked Questions

What is the IUPAC name of [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 11734499) is [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate is C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(Cl)ccc3n2Cc2cccc(C#N)c2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is URLARWZBJSHZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O.C2HF3O2/c1-32(2,3)24-10-7-19(8-11-24)17-30-27(33)26-15-22-14-23(28)9-12-25(22)31(26)18-21-6-4-5-20(13-21)16-29;3-2(4,5)1(6)7/h4-15H,17-18H2,1-3H3;(H,6,7).
What are the key properties of [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate?
[4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 571.00 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11734499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).