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

C24H20BrFN4O — CID 46282960

IUPACN-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide
SMILESO=C(N/C(=N/CCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1ccccc1F
InChIInChI=1S/C24H20BrFN4O/c25-17-9-11-18(12-10-17)29-24(30-23(31)20-6-1-3-7-21(20)26)27-14-13-16-15-28-22-8-4-2-5-19(16)22/h1-12,15,28H,13-14H2,(H2,27,29,30,31)
InChIKeyAOBZHDHDBXHABN-UHFFFAOYSA-N
MW479.35 g/mol
LogP5.51
Rot. Bonds5

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

N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide (PubChem CID 46282960) has the molecular formula C24H20BrFN4O and a molecular weight of 479.35 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide
PubChem CID46282960
Molecular FormulaC24H20BrFN4O
Molecular Weight479.35 g/mol
Exact Mass478.08
IUPAC NameN-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide
SMILESO=C(N/C(=N/CCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1ccccc1F
InChIInChI=1S/C24H20BrFN4O/c25-17-9-11-18(12-10-17)29-24(30-23(31)20-6-1-3-7-21(20)26)27-14-13-16-15-28-22-8-4-2-5-19(16)22/h1-12,15,28H,13-14H2,(H2,27,29,30,31)
InChIKeyAOBZHDHDBXHABN-UHFFFAOYSA-N
XLogP5.51
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.35
LogP ≤ 55.51
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

2-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283125
4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide
CID 46283009
N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283103
N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46282765
N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
CID 46283158
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209706
3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282857
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
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

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide?
The IUPAC name of N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide (CID 46282960) is N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide.
What is the SMILES notation for N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide?
The canonical SMILES for N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide is O=C(N/C(=N/CCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1ccccc1F.
What is the InChIKey of N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide?
The InChIKey is AOBZHDHDBXHABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN4O/c25-17-9-11-18(12-10-17)29-24(30-23(31)20-6-1-3-7-21(20)26)27-14-13-16-15-28-22-8-4-2-5-19(16)22/h1-12,15,28H,13-14H2,(H2,27,29,30,31).
What are the key properties of N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide?
N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide has a molecular weight of 479.35 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-fluorobenzamide is sourced from PubChem (CID 46282960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).