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

C26H25ClN4O2 — CID 46283084

IUPACN-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
SMILESCOc1ccc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C26H25ClN4O2/c1-17-7-9-18(10-8-17)25(32)31-26(30-20-11-12-24(33-2)22(27)15-20)28-14-13-19-16-29-23-6-4-3-5-21(19)23/h3-12,15-16,29H,13-14H2,1-2H3,(H2,28,30,31,32)
InChIKeyXYSQQVRHYRFRIW-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.58
Rot. Bonds6

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

N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide (PubChem CID 46283084) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
PubChem CID46283084
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC NameN-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
SMILESCOc1ccc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C26H25ClN4O2/c1-17-7-9-18(10-8-17)25(32)31-26(30-20-11-12-24(33-2)22(27)15-20)28-14-13-19-16-29-23-6-4-3-5-21(19)23/h3-12,15-16,29H,13-14H2,1-2H3,(H2,28,30,31,32)
InChIKeyXYSQQVRHYRFRIW-UHFFFAOYSA-N
XLogP5.58
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.58
H-Bond Donors ≤ 53
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

N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 46283082
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209706
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
CID 46282748
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
4-chloro-N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136
N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46283120
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
CID 46282871
N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209676
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46283142
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide
CID 53209650
4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46283126

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide (CID 46283084) is N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide is COc1ccc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide?
The InChIKey is XYSQQVRHYRFRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-17-7-9-18(10-8-17)25(32)31-26(30-20-11-12-24(33-2)22(27)15-20)28-14-13-19-16-29-23-6-4-3-5-21(19)23/h3-12,15-16,29H,13-14H2,1-2H3,(H2,28,30,31,32).
What are the key properties of N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide?
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide has a molecular weight of 460.97 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 46283084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).