N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide

C26H25FN4O3 — CID 46283142

IUPACN-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
SMILESCOc1cc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C26H25FN4O3/c1-33-21-13-20(14-22(15-21)34-2)30-26(31-25(32)17-7-9-19(27)10-8-17)28-12-11-18-16-29-24-6-4-3-5-23(18)24/h3-10,13-16,29H,11-12H2,1-2H3,(H2,28,30,31,32)
InChIKeySJTFRNRIPCMQTD-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.76
Rot. Bonds7

About N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide

N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 46283142) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
PubChem CID46283142
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC NameN-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
SMILESCOc1cc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C26H25FN4O3/c1-33-21-13-20(14-22(15-21)34-2)30-26(31-25(32)17-7-9-19(27)10-8-17)28-12-11-18-16-29-24-6-4-3-5-23(18)24/h3-10,13-16,29H,11-12H2,1-2H3,(H2,28,30,31,32)
InChIKeySJTFRNRIPCMQTD-UHFFFAOYSA-N
XLogP4.76
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46282765
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46283143
4-chloro-N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136
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-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
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
N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46283126
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
4-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282820

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide (CID 46283142) is N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide is COc1cc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc(OC)c1.
What is the InChIKey of N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is SJTFRNRIPCMQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-33-21-13-20(14-22(15-21)34-2)30-26(31-25(32)17-7-9-19(27)10-8-17)28-12-11-18-16-29-24-6-4-3-5-23(18)24/h3-10,13-16,29H,11-12H2,1-2H3,(H2,28,30,31,32).
What are the key properties of N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide?
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 460.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 46283142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).