5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol

C31H31FN2O2S — CID 134521022

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol
SMILESOc1ccc2c(c1)SCCC(c1ccc3[nH]ccc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H31FN2O2S/c32-13-1-15-34-16-11-26(20-34)36-25-6-2-21(3-7-25)31-27(22-4-9-29-23(18-22)10-14-33-29)12-17-37-30-19-24(35)5-8-28(30)31/h2-10,14,18-19,26,33,35H,1,11-13,15-17,20H2/t26-/m0/s1
InChIKeyLVTRHLURTOLYDP-SANMLTNESA-N
MW514.67 g/mol
LogP7.14
Rot. Bonds7

About 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol (PubChem CID 134521022) has the molecular formula C31H31FN2O2S and a molecular weight of 514.67 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol
PubChem CID134521022
Molecular FormulaC31H31FN2O2S
Molecular Weight514.67 g/mol
Exact Mass514.21
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol
SMILESOc1ccc2c(c1)SCCC(c1ccc3[nH]ccc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H31FN2O2S/c32-13-1-15-34-16-11-26(20-34)36-25-6-2-21(3-7-25)31-27(22-4-9-29-23(18-22)10-14-33-29)12-17-37-30-19-24(35)5-8-28(30)31/h2-10,14,18-19,26,33,35H,1,11-13,15-17,20H2/t26-/m0/s1
InChIKeyLVTRHLURTOLYDP-SANMLTNESA-N
XLogP7.14
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
CID 134520948
4-(2,3-dihydro-1H-indol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
CID 134520938
4-(2-fluoro-6-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
CID 134521154
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-7-methyl-2,3-dihydro-1-benzoxepin-8-ol
CID 134520832
4-(2-chloro-4-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-ol
CID 142351481
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 130233148
3-(2-fluoro-4-methoxyphenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
CID 134521151
[4-(4-tert-butylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] hypofluorite
CID 142351437
6-(1-benzofuran-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 130233173
[4-(4-chloro-3-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] trifluoromethanesulfonate
CID 134521021
[4-bromo-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2,3-dihydro-1-benzothiepin-8-yl] 2,2-dimethylpropanoate
CID 134520937
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 130233150

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol (CID 134521022) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol is Oc1ccc2c(c1)SCCC(c1ccc3[nH]ccc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol?
The InChIKey is LVTRHLURTOLYDP-SANMLTNESA-N. The full InChI is InChI=1S/C31H31FN2O2S/c32-13-1-15-34-16-11-26(20-34)36-25-6-2-21(3-7-25)31-27(22-4-9-29-23(18-22)10-14-33-29)12-17-37-30-19-24(35)5-8-28(30)31/h2-10,14,18-19,26,33,35H,1,11-13,15-17,20H2/t26-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol has a molecular weight of 514.67 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-(1H-indol-5-yl)-2,3-dihydro-1-benzothiepin-8-ol is sourced from PubChem (CID 134521022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).