1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole

C31H26FNO5S — CID 58066697

IUPAC1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole
SMILESC=C(c1cccc(-c2cc3cc(F)ccc3n2S(=O)(=O)c2ccccc2)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H26FNO5S/c1-20(23-18-29(36-2)31(38-4)30(19-23)37-3)21-9-8-10-22(15-21)28-17-24-16-25(32)13-14-27(24)33(28)39(34,35)26-11-6-5-7-12-26/h5-19H,1H2,2-4H3
InChIKeyZPULYCNTCNFWBN-UHFFFAOYSA-N
MW543.62 g/mol
LogP6.77
Rot. Bonds8

About 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole

1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole (PubChem CID 58066697) has the molecular formula C31H26FNO5S and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole
PubChem CID58066697
Molecular FormulaC31H26FNO5S
Molecular Weight543.62 g/mol
Exact Mass543.15
IUPAC Name1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole
SMILESC=C(c1cccc(-c2cc3cc(F)ccc3n2S(=O)(=O)c2ccccc2)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C31H26FNO5S/c1-20(23-18-29(36-2)31(38-4)30(19-23)37-3)21-9-8-10-22(15-21)28-17-24-16-25(32)13-14-27(24)33(28)39(34,35)26-11-6-5-7-12-26/h5-19H,1H2,2-4H3
InChIKeyZPULYCNTCNFWBN-UHFFFAOYSA-N
XLogP6.77
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole (CID 58066697) is 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole is C=C(c1cccc(-c2cc3cc(F)ccc3n2S(=O)(=O)c2ccccc2)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole?
The InChIKey is ZPULYCNTCNFWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO5S/c1-20(23-18-29(36-2)31(38-4)30(19-23)37-3)21-9-8-10-22(15-21)28-17-24-16-25(32)13-14-27(24)33(28)39(34,35)26-11-6-5-7-12-26/h5-19H,1H2,2-4H3.
What are the key properties of 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole?
1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole has a molecular weight of 543.62 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-fluoro-2-[3-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]indole is sourced from PubChem (CID 58066697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).