N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

About N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 3620276) has the molecular formula C31H34F3N3O4S and a molecular weight of 601.69 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name	N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID	3620276
Molecular Formula	C31H34F3N3O4S
Molecular Weight	601.69 g/mol
Exact Mass	601.22
IUPAC Name	N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILES	COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C31H34F3N3O4S/c1-23-8-14-27(15-9-23)42(39,40)37(17-5-19-41-2)22-30(38)36(21-24-10-12-26(13-11-24)31(32,33)34)18-16-25-20-35-29-7-4-3-6-28(25)29/h3-4,6-15,20,35H,5,16-19,21-22H2,1-2H3
InChIKey	DXIPCZCVKHGJGK-UHFFFAOYSA-N
XLogP	5.79
TPSA	82.71 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 3620276) is N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is DXIPCZCVKHGJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O4S/c1-23-8-14-27(15-9-23)42(39,40)37(17-5-19-41-2)22-30(38)36(21-24-10-12-26(13-11-24)31(32,33)34)18-16-25-20-35-29-7-4-3-6-28(25)29/h3-4,6-15,20,35H,5,16-19,21-22H2,1-2H3.

What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 601.69 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 3620276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).