4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide

C27H27N5O2 — CID 53209706

IUPAC4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N/CCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N5O2/c1-18-7-11-23(12-8-18)31-27(28-16-15-21-17-29-25-6-4-3-5-24(21)25)32-26(34)20-9-13-22(14-10-20)30-19(2)33/h3-14,17,29H,15-16H2,1-2H3,(H,30,33)(H2,28,31,32,34)
InChIKeyHUPXSVXIYOHYOH-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.88
Rot. Bonds6

About 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide

4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide (PubChem CID 53209706) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
PubChem CID53209706
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N/CCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N5O2/c1-18-7-11-23(12-8-18)31-27(28-16-15-21-17-29-25-6-4-3-5-24(21)25)32-26(34)20-9-13-22(14-10-20)30-19(2)33/h3-14,17,29H,15-16H2,1-2H3,(H,30,33)(H2,28,31,32,34)
InChIKeyHUPXSVXIYOHYOH-UHFFFAOYSA-N
XLogP4.88
TPSA98.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
CID 46282871
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide
CID 53209650
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209676
4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283152
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46283084
3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282892
4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46283142
3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282857
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
CID 46282748
N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46282765

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide (CID 53209706) is 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide is CC(=O)Nc1ccc(C(=O)N/C(=N/CCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide?
The InChIKey is HUPXSVXIYOHYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18-7-11-23(12-8-18)31-27(28-16-15-21-17-29-25-6-4-3-5-24(21)25)32-26(34)20-9-13-22(14-10-20)30-19(2)33/h3-14,17,29H,15-16H2,1-2H3,(H,30,33)(H2,28,31,32,34).
What are the key properties of 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide?
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide has a molecular weight of 453.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 53209706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).