N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide

C26H26N4O3 — CID 46282748

IUPACN-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N/CCc2c[nH]c3ccccc23)Nc2ccccc2)cc1OC
InChIInChI=1S/C26H26N4O3/c1-32-23-13-12-18(16-24(23)33-2)25(31)30-26(29-20-8-4-3-5-9-20)27-15-14-19-17-28-22-11-7-6-10-21(19)22/h3-13,16-17,28H,14-15H2,1-2H3,(H2,27,29,30,31)
InChIKeyOHGPGWBGAPCWSC-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.63
Rot. Bonds7

About N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide

N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide (PubChem CID 46282748) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
PubChem CID46282748
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N/CCc2c[nH]c3ccccc23)Nc2ccccc2)cc1OC
InChIInChI=1S/C26H26N4O3/c1-32-23-13-12-18(16-24(23)33-2)25(31)30-26(29-20-8-4-3-5-9-20)27-15-14-19-17-28-22-11-7-6-10-21(19)22/h3-13,16-17,28H,14-15H2,1-2H3,(H2,27,29,30,31)
InChIKeyOHGPGWBGAPCWSC-UHFFFAOYSA-N
XLogP4.63
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.63
H-Bond Donors ≤ 53
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

N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46283126
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46283084
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
CID 46282871
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-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209676
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209706
4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282820
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282742
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46283143
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 46283082

Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide (CID 46282748) is N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/C(=N/CCc2c[nH]c3ccccc23)Nc2ccccc2)cc1OC.
What is the InChIKey of N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide?
The InChIKey is OHGPGWBGAPCWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-32-23-13-12-18(16-24(23)33-2)25(31)30-26(29-20-8-4-3-5-9-20)27-15-14-19-17-28-22-11-7-6-10-21(19)22/h3-13,16-17,28H,14-15H2,1-2H3,(H2,27,29,30,31).
What are the key properties of N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide?
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide has a molecular weight of 442.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 46282748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).