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

C31H27FN2O3S — CID 30560042

IUPACN,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(S(=O)(=O)Cc2cccc(F)c2)c2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H27FN2O3S/c32-27-15-9-14-26(18-27)23-38(36,37)30-21-33(29-17-8-7-16-28(29)30)22-31(35)34(19-24-10-3-1-4-11-24)20-25-12-5-2-6-13-25/h1-18,21H,19-20,22-23H2
InChIKeyNQKJOXLXVLTPTR-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.98
Rot. Bonds9

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

N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide (PubChem CID 30560042) has the molecular formula C31H27FN2O3S and a molecular weight of 526.63 g/mol. Its IUPAC name is N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
PubChem CID30560042
Molecular FormulaC31H27FN2O3S
Molecular Weight526.63 g/mol
Exact Mass526.17
IUPAC NameN,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(S(=O)(=O)Cc2cccc(F)c2)c2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H27FN2O3S/c32-27-15-9-14-26(18-27)23-38(36,37)30-21-33(29-17-8-7-16-28(29)30)22-31(35)34(19-24-10-3-1-4-11-24)20-25-12-5-2-6-13-25/h1-18,21H,19-20,22-23H2
InChIKeyNQKJOXLXVLTPTR-UHFFFAOYSA-N
XLogP5.98
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 30560021
N-ethyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-phenylacetamide
CID 30292283
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 30560046
N-[(4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]-N-methylacetamide
CID 70169296
N-benzyl-2-[3-[(2-chloro-6-fluorophenyl)methylsulfonyl]indol-1-yl]-N-ethylacetamide
CID 30292178
2-[3-(benzenesulfonyl)indol-1-yl]-N,N-dibenzylacetamide
CID 16841490
2-(3-benzylsulfonylindol-1-yl)-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 54589374
N-(4-ethylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292273
1-[(4-chlorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfonyl]indole
CID 43952954
N-(4-butylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560337
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 30560175
2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 30292300

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide?
The IUPAC name of N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide (CID 30560042) is N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide.
What is the SMILES notation for N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide?
The canonical SMILES for N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide is O=C(Cn1cc(S(=O)(=O)Cc2cccc(F)c2)c2ccccc21)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide?
The InChIKey is NQKJOXLXVLTPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O3S/c32-27-15-9-14-26(18-27)23-38(36,37)30-21-33(29-17-8-7-16-28(29)30)22-31(35)34(19-24-10-3-1-4-11-24)20-25-12-5-2-6-13-25/h1-18,21H,19-20,22-23H2.
What are the key properties of N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide?
N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide has a molecular weight of 526.63 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide is sourced from PubChem (CID 30560042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).