3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

C26H25BrN4O — CID 46282857

IUPAC3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCc1cc(C)cc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C26H25BrN4O/c1-17-12-18(2)14-22(13-17)30-26(31-25(32)19-6-5-7-21(27)15-19)28-11-10-20-16-29-24-9-4-3-8-23(20)24/h3-9,12-16,29H,10-11H2,1-2H3,(H2,28,30,31,32)
InChIKeyXNRPQHIIDMGDPA-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.99
Rot. Bonds5

About 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide

3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 46282857) has the molecular formula C26H25BrN4O and a molecular weight of 489.42 g/mol. Its IUPAC name is 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
PubChem CID46282857
Molecular FormulaC26H25BrN4O
Molecular Weight489.42 g/mol
Exact Mass488.12
IUPAC Name3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCc1cc(C)cc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C26H25BrN4O/c1-17-12-18(2)14-22(13-17)30-26(31-25(32)19-6-5-7-21(27)15-19)28-11-10-20-16-29-24-9-4-3-8-23(20)24/h3-9,12-16,29H,10-11H2,1-2H3,(H2,28,30,31,32)
InChIKeyXNRPQHIIDMGDPA-UHFFFAOYSA-N
XLogP5.99
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.99
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

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
N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
CID 46283158
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-methylphenyl)carbamimidoyl]benzamide
CID 53209706
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46283143
N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide
CID 46283013
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46283046
3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 53209726
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
CID 46282748
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The IUPAC name of 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (CID 46282857) is 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is Cc1cc(C)cc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The InChIKey is XNRPQHIIDMGDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O/c1-17-12-18(2)14-22(13-17)30-26(31-25(32)19-6-5-7-21(27)15-19)28-11-10-20-16-29-24-9-4-3-8-23(20)24/h3-9,12-16,29H,10-11H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 489.42 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46282857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).