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

C24H20BrClN4O — CID 46283158

IUPACN-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
SMILESO=C(N/C(=N\CCc1c[nH]c2ccccc12)Nc1cccc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20BrClN4O/c25-18-4-3-5-20(14-18)29-24(30-23(31)16-8-10-19(26)11-9-16)27-13-12-17-15-28-22-7-2-1-6-21(17)22/h1-11,14-15,28H,12-13H2,(H2,27,29,30,31)
InChIKeySMZURYRXGSYARM-UHFFFAOYSA-N
MW495.81 g/mol
LogP6.02
Rot. Bonds5

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

N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide (PubChem CID 46283158) has the molecular formula C24H20BrClN4O and a molecular weight of 495.81 g/mol. Its IUPAC name is N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
PubChem CID46283158
Molecular FormulaC24H20BrClN4O
Molecular Weight495.81 g/mol
Exact Mass494.05
IUPAC NameN-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
SMILESO=C(N/C(=N\CCc1c[nH]c2ccccc12)Nc1cccc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20BrClN4O/c25-18-4-3-5-20(14-18)29-24(30-23(31)16-8-10-19(26)11-9-16)27-13-12-17-15-28-22-7-2-1-6-21(17)22/h1-11,14-15,28H,12-13H2,(H2,27,29,30,31)
InChIKeySMZURYRXGSYARM-UHFFFAOYSA-N
XLogP6.02
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.81
LogP ≤ 56.02
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-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
4-chloro-N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136
3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282857
4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283061
3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282892
N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209676
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 53209726
4-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 2950550
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46283046
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-methylphenyl)carbamimidoyl]benzamide
CID 53209706

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide?
The IUPAC name of N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide (CID 46283158) is N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide.
What is the SMILES notation for N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide?
The canonical SMILES for N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide is O=C(N/C(=N\CCc1c[nH]c2ccccc12)Nc1cccc(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide?
The InChIKey is SMZURYRXGSYARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN4O/c25-18-4-3-5-20(14-18)29-24(30-23(31)16-8-10-19(26)11-9-16)27-13-12-17-15-28-22-7-2-1-6-21(17)22/h1-11,14-15,28H,12-13H2,(H2,27,29,30,31).
What are the key properties of N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide?
N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide has a molecular weight of 495.81 g/mol, XLogP of 6.02, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide is sourced from PubChem (CID 46283158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).