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

C25H22F2N4O — CID 53209726

IUPAC3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc1F
InChIInChI=1S/C25H22F2N4O/c1-16-9-10-17(13-22(16)27)24(32)31-25(30-20-6-4-5-19(26)14-20)28-12-11-18-15-29-23-8-3-2-7-21(18)23/h2-10,13-15,29H,11-12H2,1H3,(H2,28,30,31,32)
InChIKeyPCWAVAMTWDJTOA-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.20
Rot. Bonds5

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

3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide (PubChem CID 53209726) has the molecular formula C25H22F2N4O and a molecular weight of 432.47 g/mol. Its IUPAC name is 3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
PubChem CID53209726
Molecular FormulaC25H22F2N4O
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc1F
InChIInChI=1S/C25H22F2N4O/c1-16-9-10-17(13-22(16)27)24(32)31-25(30-20-6-4-5-19(26)14-20)28-12-11-18-15-29-23-8-3-2-7-21(18)23/h2-10,13-15,29H,11-12H2,1H3,(H2,28,30,31,32)
InChIKeyPCWAVAMTWDJTOA-UHFFFAOYSA-N
XLogP5.20
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.20
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
N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46283126
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46283143
3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282892
4-chloro-N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46283142
N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
CID 46283158
N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209676
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
CID 46282748
3-bromo-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282857
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide (CID 53209726) is 3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=N\CCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc1F.
What is the InChIKey of 3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide?
The InChIKey is PCWAVAMTWDJTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O/c1-16-9-10-17(13-22(16)27)24(32)31-25(30-20-6-4-5-19(26)14-20)28-12-11-18-15-29-23-8-3-2-7-21(18)23/h2-10,13-15,29H,11-12H2,1H3,(H2,28,30,31,32).
What are the key properties of 3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide?
3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide has a molecular weight of 432.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 53209726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).