3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol

C29H36ClN3O2S — CID 144800756

About 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol

3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol (PubChem CID 144800756) has the molecular formula C29H36ClN3O2S and a molecular weight of 526.15 g/mol. Its IUPAC name is 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol.

Molecular Properties

• Compound Name: 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol
• PubChem CID: 144800756
• Molecular Formula: C29H36ClN3O2S
• Molecular Weight: 526.15 g/mol
• Exact Mass: 525.22
• IUPAC Name: 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol
• SMILES: CS.Cc1cc(OCCCc2c(C)n(CCC(N)=O)c3c(-c4cccn4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C28H32ClN3O2.CH4S/c1-18-16-21(17-19(2)27(18)29)34-15-7-10-22-20(3)32(14-12-26(30)33)28-23(22)8-5-9-24(28)25-11-6-13-31(25)4;1-2/h5-6,8-9,11,13,16-17H,7,10,12,14-15H2,1-4H3,(H2,30,33);2H,1H3
• InChIKey: GJVKIIYLHXCFHZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 62.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.15
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol?

The IUPAC name of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol (CID 144800756) is 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol.

What is the SMILES notation for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol?

The canonical SMILES for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol is CS.Cc1cc(OCCCc2c(C)n(CCC(N)=O)c3c(-c4cccn4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol?

The InChIKey is GJVKIIYLHXCFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2.CH4S/c1-18-16-21(17-19(2)27(18)29)34-15-7-10-22-20(3)32(14-12-26(30)33)28-23(22)8-5-9-24(28)25-11-6-13-31(25)4;1-2/h5-6,8-9,11,13,16-17H,7,10,12,14-15H2,1-4H3,(H2,30,33);2H,1H3.

What are the key properties of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol?

3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol has a molecular weight of 526.15 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1-methylpyrrol-2-yl)indol-1-yl]propanamide;methanethiol is sourced from PubChem (CID 144800756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).