[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

C28H29N4O+ — CID 11038924

IUPAC[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILESCc1cccc2c1cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C#N)c1
InChIInChI=1S/C28H28N4O/c1-20-7-5-10-26-25(20)16-27(31(26)19-23-9-6-8-22(15-23)17-29)28(33)30-18-21-11-13-24(14-12-21)32(2,3)4/h5-16H,18-19H2,1-4H3/p+1
InChIKeyZLIDXCRMSODHPC-UHFFFAOYSA-O
MW437.57 g/mol
LogP5.00
Rot. Bonds6

About [4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (PubChem CID 11038924) has the molecular formula C28H29N4O+ and a molecular weight of 437.57 g/mol. Its IUPAC name is [4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
PubChem CID11038924
Molecular FormulaC28H29N4O+
Molecular Weight437.57 g/mol
Exact Mass437.23
IUPAC Name[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILESCc1cccc2c1cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C#N)c1
InChIInChI=1S/C28H28N4O/c1-20-7-5-10-26-25(20)16-27(31(26)19-23-9-6-8-22(15-23)17-29)28(33)30-18-21-11-13-24(14-12-21)32(2,3)4/h5-16H,18-19H2,1-4H3/p+1
InChIKeyZLIDXCRMSODHPC-UHFFFAOYSA-O
XLogP5.00
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 55.00
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

N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
CID 10949866
[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]-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
1-[(3-cyanophenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 10950077
1-[(3-cyanophenyl)methyl]-3-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
CID 10994788
5-amino-1-[(3-cyanophenyl)methyl]-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 54425705
1-[(3-cyanophenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
CID 10906011
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide
CID 18327665
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11814015
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902848

Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (CID 11038924) is [4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is Cc1cccc2c1cc(C(=O)NCc1ccc([N+](C)(C)C)cc1)n2Cc1cccc(C#N)c1.
What is the InChIKey of [4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The InChIKey is ZLIDXCRMSODHPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N4O/c1-20-7-5-10-26-25(20)16-27(31(26)19-23-9-6-8-22(15-23)17-29)28(33)30-18-21-11-13-24(14-12-21)32(2,3)4/h5-16H,18-19H2,1-4H3/p+1.
What are the key properties of [4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium has a molecular weight of 437.57 g/mol, XLogP of 5.00, 6 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]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is sourced from PubChem (CID 11038924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).