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

C27H27FN4O4 — CID 46283126

IUPACN-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N/CCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C27H27FN4O4/c1-34-23-13-18(14-24(35-2)25(23)36-3)26(33)32-27(31-20-8-6-7-19(28)15-20)29-12-11-17-16-30-22-10-5-4-9-21(17)22/h4-10,13-16,30H,11-12H2,1-3H3,(H2,29,31,32,33)
InChIKeyKZMNRSJSCZCVKE-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.77
Rot. Bonds8

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

N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide (PubChem CID 46283126) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
PubChem CID46283126
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC NameN-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N/CCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C27H27FN4O4/c1-34-23-13-18(14-24(35-2)25(23)36-3)26(33)32-27(31-20-8-6-7-19(28)15-20)29-12-11-17-16-30-22-10-5-4-9-21(17)22/h4-10,13-16,30H,11-12H2,1-3H3,(H2,29,31,32,33)
InChIKeyKZMNRSJSCZCVKE-UHFFFAOYSA-N
XLogP4.77
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46283143
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-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46282765
2-fluoro-N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283125
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46283142
N-[N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 46283120
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46283084
3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282892
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282742
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]benzamide
CID 46282871
4-chloro-N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide (CID 46283126) is N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/C(=N/CCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc(OC)c1OC.
What is the InChIKey of N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
The InChIKey is KZMNRSJSCZCVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-34-23-13-18(14-24(35-2)25(23)36-3)26(33)32-27(31-20-8-6-7-19(28)15-20)29-12-11-17-16-30-22-10-5-4-9-21(17)22/h4-10,13-16,30H,11-12H2,1-3H3,(H2,29,31,32,33).
What are the key properties of N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide has a molecular weight of 490.54 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 46283126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).