2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C21H23FN2O4S — CID 30560175

IUPAC2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(S(=O)(=O)Cc2cccc(F)c2)c2ccccc21
InChIInChI=1S/C21H23FN2O4S/c1-28-11-5-10-23-21(25)14-24-13-20(18-8-2-3-9-19(18)24)29(26,27)15-16-6-4-7-17(22)12-16/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3,(H,23,25)
InChIKeyUSAXHCDOVDGQFJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.91
Rot. Bonds9

About 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 30560175) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID30560175
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(S(=O)(=O)Cc2cccc(F)c2)c2ccccc21
InChIInChI=1S/C21H23FN2O4S/c1-28-11-5-10-23-21(25)14-24-13-20(18-8-2-3-9-19(18)24)29(26,27)15-16-6-4-7-17(22)12-16/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3,(H,23,25)
InChIKeyUSAXHCDOVDGQFJ-UHFFFAOYSA-N
XLogP2.91
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 30560021
2-(3-benzylsulfonylindol-1-yl)-N-(3-ethoxypropyl)acetamide
CID 30558655
N-(4-ethylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292273
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 30292321
N-(4-butylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560337
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 30292300
2-(3-benzylsulfonylindol-1-yl)-N-propylacetamide
CID 30558630
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 43958313
2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 30560697
N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559422
N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560042
N-ethyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-phenylacetamide
CID 30292283

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 30560175) is 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(S(=O)(=O)Cc2cccc(F)c2)c2ccccc21.
What is the InChIKey of 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is USAXHCDOVDGQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-28-11-5-10-23-21(25)14-24-13-20(18-8-2-3-9-19(18)24)29(26,27)15-16-6-4-7-17(22)12-16/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3,(H,23,25).
What are the key properties of 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 418.49 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 30560175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).