1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol

C31H28F2N2O3S — CID 22014816

IUPAC1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol
SMILESCC(C(O)c1cn(S(=O)(=O)c2ccccc2)c2c(F)cc(F)cc12)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H28F2N2O3S/c1-22(34(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24)31(36)28-21-35(30-27(28)17-25(32)18-29(30)33)39(37,38)26-15-9-4-10-16-26/h2-18,21-22,31,36H,19-20H2,1H3
InChIKeyVIDLPRXIINTJHW-UHFFFAOYSA-N
MW546.64 g/mol
LogP6.28
Rot. Bonds9

About 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol

1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol (PubChem CID 22014816) has the molecular formula C31H28F2N2O3S and a molecular weight of 546.64 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol
PubChem CID22014816
Molecular FormulaC31H28F2N2O3S
Molecular Weight546.64 g/mol
Exact Mass546.18
IUPAC Name1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol
SMILESCC(C(O)c1cn(S(=O)(=O)c2ccccc2)c2c(F)cc(F)cc12)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H28F2N2O3S/c1-22(34(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24)31(36)28-21-35(30-27(28)17-25(32)18-29(30)33)39(37,38)26-15-9-4-10-16-26/h2-18,21-22,31,36H,19-20H2,1H3
InChIKeyVIDLPRXIINTJHW-UHFFFAOYSA-N
XLogP6.28
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol?
The IUPAC name of 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol (CID 22014816) is 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol is CC(C(O)c1cn(S(=O)(=O)c2ccccc2)c2c(F)cc(F)cc12)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol?
The InChIKey is VIDLPRXIINTJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O3S/c1-22(34(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24)31(36)28-21-35(30-27(28)17-25(32)18-29(30)33)39(37,38)26-15-9-4-10-16-26/h2-18,21-22,31,36H,19-20H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol?
1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol has a molecular weight of 546.64 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5,7-difluoroindol-3-yl]-2-(dibenzylamino)propan-1-ol is sourced from PubChem (CID 22014816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).