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

C25H23ClN4O2 — CID 46282742

IUPAC3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
SMILESCOc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN4O2/c1-32-23-12-5-4-11-22(23)29-25(30-24(31)17-7-6-8-19(26)15-17)27-14-13-18-16-28-21-10-3-2-9-20(18)21/h2-12,15-16,28H,13-14H2,1H3,(H2,27,29,30,31)
InChIKeyKNXBEDDWJTXHAO-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.27
Rot. Bonds6

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

3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide (PubChem CID 46282742) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
PubChem CID46282742
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
SMILESCOc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN4O2/c1-32-23-12-5-4-11-22(23)29-25(30-24(31)17-7-6-8-19(26)15-17)27-14-13-18-16-28-21-10-3-2-9-20(18)21/h2-12,15-16,28H,13-14H2,1H3,(H2,27,29,30,31)
InChIKeyKNXBEDDWJTXHAO-UHFFFAOYSA-N
XLogP5.27
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-bromo-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282820
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209699
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 46283046
N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide
CID 46283013
4-chloro-N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136
N-[N-(2-ethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide
CID 46282934
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
CID 46282748
4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283061
N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46283143
N-[N-(3-chloro-4-methoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46283084
N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283103
3-(dimethylamino)-N-[N-(2,3-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283107

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide (CID 46282742) is 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide is COc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide?
The InChIKey is KNXBEDDWJTXHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-32-23-12-5-4-11-22(23)29-25(30-24(31)17-7-6-8-19(26)15-17)27-14-13-18-16-28-21-10-3-2-9-20(18)21/h2-12,15-16,28H,13-14H2,1H3,(H2,27,29,30,31).
What are the key properties of 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide?
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide has a molecular weight of 446.94 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 46282742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).