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

C27H27N5O3 — CID 46282871

IUPAC4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C27H27N5O3/c1-18(33)30-21-9-7-19(8-10-21)26(34)32-27(31-22-11-13-23(35-2)14-12-22)28-16-15-20-17-29-25-6-4-3-5-24(20)25/h3-14,17,29H,15-16H2,1-2H3,(H,30,33)(H2,28,31,32,34)
InChIKeyPMRNRSFCEMGLKD-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.58
Rot. Bonds7

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

4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide (PubChem CID 46282871) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
PubChem CID46282871
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C27H27N5O3/c1-18(33)30-21-9-7-19(8-10-21)26(34)32-27(31-22-11-13-23(35-2)14-12-22)28-16-15-20-17-29-25-6-4-3-5-24(20)25/h3-14,17,29H,15-16H2,1-2H3,(H,30,33)(H2,28,31,32,34)
InChIKeyPMRNRSFCEMGLKD-UHFFFAOYSA-N
XLogP4.58
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-methylphenyl)carbamimidoyl]benzamide
CID 53209706
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46283142
N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46282765
4-chloro-N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
CID 46282748
4-acetamido-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283152
4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46283084
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46283143
N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46283120
N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209676
3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282892

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide (CID 46282871) is 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide is COc1ccc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide?
The InChIKey is PMRNRSFCEMGLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-18(33)30-21-9-7-19(8-10-21)26(34)32-27(31-22-11-13-23(35-2)14-12-22)28-16-15-20-17-29-25-6-4-3-5-24(20)25/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-methoxyphenyl)carbamimidoyl]benzamide?
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide has a molecular weight of 469.55 g/mol, XLogP of 4.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 46282871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).