1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole

C22H17ClFNO2S — CID 43952954

IUPAC1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole
SMILESO=S(=O)(Cc1cccc(F)c1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C22H17ClFNO2S/c23-18-10-8-16(9-11-18)13-25-14-22(20-6-1-2-7-21(20)25)28(26,27)15-17-4-3-5-19(24)12-17/h1-12,14H,13,15H2
InChIKeyHOFCPLQOPRITCG-UHFFFAOYSA-N
MW413.90 g/mol
LogP5.46
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole

1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole (PubChem CID 43952954) has the molecular formula C22H17ClFNO2S and a molecular weight of 413.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole
PubChem CID43952954
Molecular FormulaC22H17ClFNO2S
Molecular Weight413.90 g/mol
Exact Mass413.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole
SMILESO=S(=O)(Cc1cccc(F)c1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C22H17ClFNO2S/c23-18-10-8-16(9-11-18)13-25-14-22(20-6-1-2-7-21(20)25)28(26,27)15-17-4-3-5-19(24)12-17/h1-12,14H,13,15H2
InChIKeyHOFCPLQOPRITCG-UHFFFAOYSA-N
XLogP5.46
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-(4-ethylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292273
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 30292300
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 30560021
N-(4-butylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560337
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 30560046
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 30560175
2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
CID 20911196
2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-N-ethyl-N-phenylacetamide
CID 20911211
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 43958313
N-(2,4-dimethylphenyl)-2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfonylacetamide
CID 2157610

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole (CID 43952954) is 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole is O=S(=O)(Cc1cccc(F)c1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole?
The InChIKey is HOFCPLQOPRITCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO2S/c23-18-10-8-16(9-11-18)13-25-14-22(20-6-1-2-7-21(20)25)28(26,27)15-17-4-3-5-19(24)12-17/h1-12,14H,13,15H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole?
1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole has a molecular weight of 413.90 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole is sourced from PubChem (CID 43952954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).