[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone

C36H25FN2O6S2 — CID 11513080

IUPAC[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone
SMILESO=C(c1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1)c1cc2cc(OCc3ccccc3)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H25FN2O6S2/c37-28-16-18-32-26(20-28)22-34(38(32)46(41,42)30-12-6-2-7-13-30)36(40)35-23-27-21-29(45-24-25-10-4-1-5-11-25)17-19-33(27)39(35)47(43,44)31-14-8-3-9-15-31/h1-23H,24H2
InChIKeyPTAMMPJSALUGCG-UHFFFAOYSA-N
MW664.74 g/mol
LogP7.02
Rot. Bonds9

About [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone

[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone (PubChem CID 11513080) has the molecular formula C36H25FN2O6S2 and a molecular weight of 664.74 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone
PubChem CID11513080
Molecular FormulaC36H25FN2O6S2
Molecular Weight664.74 g/mol
Exact Mass664.11
IUPAC Name[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone
SMILESO=C(c1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1)c1cc2cc(OCc3ccccc3)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H25FN2O6S2/c37-28-16-18-32-26(20-28)22-34(38(32)46(41,42)30-12-6-2-7-13-30)36(40)35-23-27-21-29(45-24-25-10-4-1-5-11-25)17-19-33(27)39(35)47(43,44)31-14-8-3-9-15-31/h1-23H,24H2
InChIKeyPTAMMPJSALUGCG-UHFFFAOYSA-N
XLogP7.02
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]-(3-methoxyphenyl)methanone
CID 10929155
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(3-phenylmethoxyphenyl)methanol
CID 11081611
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2,3-dimethoxyphenyl)methanone
CID 10863318
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2-chloro-6-fluorophenyl)methanone
CID 11134025
[1-(benzenesulfonyl)indol-2-yl]-naphthalen-2-ylmethanone
CID 56955530
5-fluoro-2-methyl-1-(4-phenylmethoxyphenyl)indole
CID 69299373
butyl (E)-3-(1-ethyl-5-phenylmethoxyindol-2-yl)pent-2-enoate
CID 143581896
3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid
CID 67518074
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 17449026
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
1-(3-fluorophenyl)-5-phenylmethoxyindole
CID 177163801
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone (CID 11513080) is [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone is O=C(c1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1)c1cc2cc(OCc3ccccc3)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone?
The InChIKey is PTAMMPJSALUGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25FN2O6S2/c37-28-16-18-32-26(20-28)22-34(38(32)46(41,42)30-12-6-2-7-13-30)36(40)35-23-27-21-29(45-24-25-10-4-1-5-11-25)17-19-33(27)39(35)47(43,44)31-14-8-3-9-15-31/h1-23H,24H2.
What are the key properties of [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone?
[1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone has a molecular weight of 664.74 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-fluoroindol-2-yl]-[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]methanone is sourced from PubChem (CID 11513080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).