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

C24H20ClFN4O — CID 53209624

IUPAC4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N/CCc1c[nH]c2ccccc12)Nc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClFN4O/c25-18-7-5-16(6-8-18)23(31)30-24(29-20-11-9-19(26)10-12-20)27-14-13-17-15-28-22-4-2-1-3-21(17)22/h1-12,15,28H,13-14H2,(H2,27,29,30,31)
InChIKeyPGKTZHKRPLXBBA-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.40
Rot. Bonds5

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

4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 53209624) has the molecular formula C24H20ClFN4O and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
PubChem CID53209624
Molecular FormulaC24H20ClFN4O
Molecular Weight434.90 g/mol
Exact Mass434.13
IUPAC Name4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESO=C(N/C(=N/CCc1c[nH]c2ccccc12)Nc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClFN4O/c25-18-7-5-16(6-8-18)23(31)30-24(29-20-11-9-19(26)10-12-20)27-14-13-17-15-28-22-4-2-1-3-21(17)22/h1-12,15,28H,13-14H2,(H2,27,29,30,31)
InChIKeyPGKTZHKRPLXBBA-UHFFFAOYSA-N
XLogP5.40
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.40
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-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136
N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
CID 46283158
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46283142
4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283061
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209706
N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46282765
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283103
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
CID 46282871
N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46283120
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (CID 53209624) is 4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is O=C(N/C(=N/CCc1c[nH]c2ccccc12)Nc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The InChIKey is PGKTZHKRPLXBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O/c25-18-7-5-16(6-8-18)23(31)30-24(29-20-11-9-19(26)10-12-20)27-14-13-17-15-28-22-4-2-1-3-21(17)22/h1-12,15,28H,13-14H2,(H2,27,29,30,31).
What are the key properties of 4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 434.90 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 53209624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).