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

C26H26N4O — CID 53209650

IUPACN-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccccc2C)cc1
InChIInChI=1S/C26H26N4O/c1-18-11-13-20(14-12-18)25(31)30-26(29-23-9-5-3-7-19(23)2)27-16-15-21-17-28-24-10-6-4-8-22(21)24/h3-14,17,28H,15-16H2,1-2H3,(H2,27,29,30,31)
InChIKeyYNSRAMRPGWNWPO-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.23
Rot. Bonds5

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

N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide (PubChem CID 53209650) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide
PubChem CID53209650
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC NameN-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccccc2C)cc1
InChIInChI=1S/C26H26N4O/c1-18-11-13-20(14-12-18)25(31)30-26(29-23-9-5-3-7-19(23)2)27-16-15-21-17-28-24-10-6-4-8-22(21)24/h3-14,17,28H,15-16H2,1-2H3,(H2,27,29,30,31)
InChIKeyYNSRAMRPGWNWPO-UHFFFAOYSA-N
XLogP5.23
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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
4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283061
N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283103
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]pentanamide
CID 46282878
N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209676
4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282820
3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283107
N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide
CID 46283013
4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283100
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46283084
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
CID 46282871

Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide (CID 53209650) is N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2ccccc2C)cc1.
What is the InChIKey of N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide?
The InChIKey is YNSRAMRPGWNWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-18-11-13-20(14-12-18)25(31)30-26(29-23-9-5-3-7-19(23)2)27-16-15-21-17-28-24-10-6-4-8-22(21)24/h3-14,17,28H,15-16H2,1-2H3,(H2,27,29,30,31).
What are the key properties of N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide?
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide has a molecular weight of 410.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 53209650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).