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

C27H27ClN4O — CID 46283046

IUPAC3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
SMILESCC(C)c1ccc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H27ClN4O/c1-18(2)19-10-12-23(13-11-19)31-27(32-26(33)20-6-5-7-22(28)16-20)29-15-14-21-17-30-25-9-4-3-8-24(21)25/h3-13,16-18,30H,14-15H2,1-2H3,(H2,29,31,32,33)
InChIKeyNSNQZFMRWGEYLC-UHFFFAOYSA-N
MW458.99 g/mol
LogP6.39
Rot. Bonds6

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

3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide (PubChem CID 46283046) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
PubChem CID46283046
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC Name3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
SMILESCC(C)c1ccc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H27ClN4O/c1-18(2)19-10-12-23(13-11-19)31-27(32-26(33)20-6-5-7-22(28)16-20)29-15-14-21-17-30-25-9-4-3-8-24(21)25/h3-13,16-18,30H,14-15H2,1-2H3,(H2,29,31,32,33)
InChIKeyNSNQZFMRWGEYLC-UHFFFAOYSA-N
XLogP6.39
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 56.39
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

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-(2-methoxyphenyl)carbamimidoyl]benzamide
CID 46282742
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
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
3-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46282892
N-[N-(3-bromophenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-4-chlorobenzamide
CID 46283158
4-chloro-N-[N-(3,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 46283136
N-[N'-[2-(1H-indol-3-yl)ethyl]-N-phenylcarbamimidoyl]-3,4-dimethoxybenzamide
CID 46282748
N-[N-(3-chloro-2-methylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-methylbenzamide
CID 46283013
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-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide (CID 46283046) is 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide is CC(C)c1ccc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
The InChIKey is NSNQZFMRWGEYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O/c1-18(2)19-10-12-23(13-11-19)31-27(32-26(33)20-6-5-7-22(28)16-20)29-15-14-21-17-30-25-9-4-3-8-24(21)25/h3-13,16-18,30H,14-15H2,1-2H3,(H2,29,31,32,33).
What are the key properties of 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide has a molecular weight of 458.99 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 46283046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).