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

C26H25ClN4O — CID 46283061

IUPAC4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCCc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O/c1-2-18-7-3-5-9-23(18)30-26(31-25(32)19-11-13-21(27)14-12-19)28-16-15-20-17-29-24-10-6-4-8-22(20)24/h3-14,17,29H,2,15-16H2,1H3,(H2,28,30,31,32)
InChIKeyCMFKBUFUXWRHAY-UHFFFAOYSA-N
MW444.97 g/mol
LogP5.82
Rot. Bonds6

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

4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 46283061) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is 4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
PubChem CID46283061
Molecular FormulaC26H25ClN4O
Molecular Weight444.97 g/mol
Exact Mass444.17
IUPAC Name4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCCc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O/c1-2-18-7-3-5-9-23(18)30-26(31-25(32)19-11-13-21(27)14-12-19)28-16-15-20-17-29-24-10-6-4-8-22(20)24/h3-14,17,29H,2,15-16H2,1H3,(H2,28,30,31,32)
InChIKeyCMFKBUFUXWRHAY-UHFFFAOYSA-N
XLogP5.82
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.82
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-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209624
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(2-methylphenyl)carbamimidoyl]-4-methylbenzamide
CID 53209650
N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283103
4-chloro-N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136
4-ethoxy-N-[N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283100
N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
CID 46283158
4-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 2950550
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-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282742
N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide
CID 46283013
4-acetamido-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]benzamide
CID 53209706
N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 53209676

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (CID 46283061) is 4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is CCc1ccccc1N/C(=N/CCc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The InChIKey is CMFKBUFUXWRHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c1-2-18-7-3-5-9-23(18)30-26(31-25(32)19-11-13-21(27)14-12-19)28-16-15-20-17-29-24-10-6-4-8-22(20)24/h3-14,17,29H,2,15-16H2,1H3,(H2,28,30,31,32).
What are the key properties of 4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 444.97 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-(2-ethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46283061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).