1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate

C28H25F3N4O4 — CID 11103488

IUPAC1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
SMILESCOc1cccc2c1cc(C(=O)NCCc1cc[n+](C)cc1)n2Cc1cccc(C#N)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H24N4O2.C2HF3O2/c1-29-13-10-19(11-14-29)9-12-28-26(31)24-16-22-23(7-4-8-25(22)32-2)30(24)18-21-6-3-5-20(15-21)17-27;3-2(4,5)1(6)7/h3-8,10-11,13-16H,9,12,18H2,1-2H3;(H,6,7)
InChIKeyYNHYUSZJSWNLJR-UHFFFAOYSA-N
MW538.53 g/mol
LogP2.67
Rot. Bonds7

About 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate

1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 11103488) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID11103488
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
SMILESCOc1cccc2c1cc(C(=O)NCCc1cc[n+](C)cc1)n2Cc1cccc(C#N)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H24N4O2.C2HF3O2/c1-29-13-10-19(11-14-29)9-12-28-26(31)24-16-22-23(7-4-8-25(22)32-2)30(24)18-21-6-3-5-20(15-21)17-27;3-2(4,5)1(6)7/h3-8,10-11,13-16H,9,12,18H2,1-2H3;(H,6,7)
InChIKeyYNHYUSZJSWNLJR-UHFFFAOYSA-N
XLogP2.67
TPSA111.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-cyanophenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
CID 10906011
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
CID 10940660
1-[(3-carbamimidoylphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
CID 11091496
[4-[[[5-chloro-1-[(3-cyanophenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11734499
1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
CID 10994788
[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11038924
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
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87992119
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methoxy]-1-(3-methylbut-2-enyl)indole-2-carboxamide
CID 42804823
[4-[[[1-[(3-cyanophenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-ethyl-dimethylazanium
CID 11734475

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate (CID 11103488) is 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate is COc1cccc2c1cc(C(=O)NCCc1cc[n+](C)cc1)n2Cc1cccc(C#N)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is YNHYUSZJSWNLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2.C2HF3O2/c1-29-13-10-19(11-14-29)9-12-28-26(31)24-16-22-23(7-4-8-25(22)32-2)30(24)18-21-6-3-5-20(15-21)17-27;3-2(4,5)1(6)7/h3-8,10-11,13-16H,9,12,18H2,1-2H3;(H,6,7).
What are the key properties of 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate?
1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 538.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 11103488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).