1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide

C25H23N4O+ — CID 10994788

IUPAC1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
SMILESCc1c(C(=O)NCc2cc[n+](C)cc2)n(Cc2cccc(C#N)c2)c2ccccc12
InChIInChI=1S/C25H22N4O/c1-18-22-8-3-4-9-23(22)29(17-21-7-5-6-20(14-21)15-26)24(18)25(30)27-16-19-10-12-28(2)13-11-19/h3-14H,16-17H2,1-2H3/p+1
InChIKeyGLSDSQTUBSEQBD-UHFFFAOYSA-O
MW395.49 g/mol
LogP3.62
Rot. Bonds5

About 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide

1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide (PubChem CID 10994788) has the molecular formula C25H23N4O+ and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
PubChem CID10994788
Molecular FormulaC25H23N4O+
Molecular Weight395.49 g/mol
Exact Mass395.19
IUPAC Name1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
SMILESCc1c(C(=O)NCc2cc[n+](C)cc2)n(Cc2cccc(C#N)c2)c2ccccc12
InChIInChI=1S/C25H22N4O/c1-18-22-8-3-4-9-23(22)29(17-21-7-5-6-20(14-21)15-26)24(18)25(30)27-16-19-10-12-28(2)13-11-19/h3-14H,16-17H2,1-2H3/p+1
InChIKeyGLSDSQTUBSEQBD-UHFFFAOYSA-O
XLogP3.62
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-ethyl-3-methylindole-2-carboxamide
CID 110497374
[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11038924
3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 10929016
1-[(3-cyanophenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 10950077
1-[(3-cyanophenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide;2,2,2-trifluoroacetate
CID 11103488
N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
CID 10949866
3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 141139474
3-amino-N-[(3-cyanophenyl)methyl]-2-methylbenzamide
CID 61101981
N-[(3-cyanophenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103951763
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide (CID 10994788) is 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide is Cc1c(C(=O)NCc2cc[n+](C)cc2)n(Cc2cccc(C#N)c2)c2ccccc12.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
The InChIKey is GLSDSQTUBSEQBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N4O/c1-18-22-8-3-4-9-23(22)29(17-21-7-5-6-20(14-21)15-26)24(18)25(30)27-16-19-10-12-28(2)13-11-19/h3-14H,16-17H2,1-2H3/p+1.
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 10994788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).