N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide

C31H34FN3O4S — CID 6013626

IUPACN-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C31H34FN3O4S/c1-39-20-7-18-35(40(37,38)21-17-25-8-3-2-4-9-25)24-31(36)34(23-26-12-14-28(32)15-13-26)19-16-27-22-33-30-11-6-5-10-29(27)30/h2-6,8-15,17,21-22,33H,7,16,18-20,23-24H2,1H3/b21-17+
InChIKeyGHHOYMFREYOZFX-HEHNFIMWSA-N
MW563.70 g/mol
LogP5.22
Rot. Bonds14

About N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide

N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide (PubChem CID 6013626) has the molecular formula C31H34FN3O4S and a molecular weight of 563.70 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
PubChem CID6013626
Molecular FormulaC31H34FN3O4S
Molecular Weight563.70 g/mol
Exact Mass563.23
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
SMILESCOCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C31H34FN3O4S/c1-39-20-7-18-35(40(37,38)21-17-25-8-3-2-4-9-25)24-31(36)34(23-26-12-14-28(32)15-13-26)19-16-27-22-33-30-11-6-5-10-29(27)30/h2-6,8-15,17,21-22,33H,7,16,18-20,23-24H2,1H3/b21-17+
InChIKeyGHHOYMFREYOZFX-HEHNFIMWSA-N
XLogP5.22
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 4620400
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl(phenylcarbamoyl)amino]acetamide
CID 4122876
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 5054893
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetamide
CID 42772522
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3593629
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-hexyl-N-(3-methoxypropyl)benzamide
CID 4089723
2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4216925
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4205896
N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3620276
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 3320951
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylbenzamide
CID 4251261
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4182857

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide (CID 6013626) is N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide?
The InChIKey is GHHOYMFREYOZFX-HEHNFIMWSA-N. The full InChI is InChI=1S/C31H34FN3O4S/c1-39-20-7-18-35(40(37,38)21-17-25-8-3-2-4-9-25)24-31(36)34(23-26-12-14-28(32)15-13-26)19-16-27-22-33-30-11-6-5-10-29(27)30/h2-6,8-15,17,21-22,33H,7,16,18-20,23-24H2,1H3/b21-17+.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide?
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide has a molecular weight of 563.70 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide is sourced from PubChem (CID 6013626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).