[5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

C34H36F2N2O2 — CID 139396889

IUPAC[5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
SMILESCc1cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCCF)C5)cc4)c4ccc(OF)cc4CCC3)ccc2[nH]1
InChIInChI=1S/C34H36F2N2O2/c1-23-19-27-20-26(9-14-33(27)37-23)31-6-4-5-25-21-29(40-36)12-13-32(25)34(31)24-7-10-28(11-8-24)39-30-15-18-38(22-30)17-3-2-16-35/h7-14,19-21,30,37H,2-6,15-18,22H2,1H3/t30-/m0/s1
InChIKeyHVFFSGULEBQRNG-PMERELPUSA-N
MW542.67 g/mol
LogP8.24
Rot. Bonds9

About [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite

[5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (PubChem CID 139396889) has the molecular formula C34H36F2N2O2 and a molecular weight of 542.67 g/mol. Its IUPAC name is [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.

Molecular Properties

Compound Name[5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
PubChem CID139396889
Molecular FormulaC34H36F2N2O2
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Name[5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite
SMILESCc1cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCCF)C5)cc4)c4ccc(OF)cc4CCC3)ccc2[nH]1
InChIInChI=1S/C34H36F2N2O2/c1-23-19-27-20-26(9-14-33(27)37-23)31-6-4-5-25-21-29(40-36)12-13-32(25)34(31)24-7-10-28(11-8-24)39-30-15-18-38(22-30)17-3-2-16-35/h7-14,19-21,30,37H,2-6,15-18,22H2,1H3/t30-/m0/s1
InChIKeyHVFFSGULEBQRNG-PMERELPUSA-N
XLogP8.24
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The IUPAC name of [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite (CID 139396889) is [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite.
What is the SMILES notation for [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The canonical SMILES for [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is Cc1cc2cc(C3=C(c4ccc(O[C@H]5CCN(CCCCF)C5)cc4)c4ccc(OF)cc4CCC3)ccc2[nH]1.
What is the InChIKey of [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
The InChIKey is HVFFSGULEBQRNG-PMERELPUSA-N. The full InChI is InChI=1S/C34H36F2N2O2/c1-23-19-27-20-26(9-14-33(27)37-23)31-6-4-5-25-21-29(40-36)12-13-32(25)34(31)24-7-10-28(11-8-24)39-30-15-18-38(22-30)17-3-2-16-35/h7-14,19-21,30,37H,2-6,15-18,22H2,1H3/t30-/m0/s1.
What are the key properties of [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite?
[5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite has a molecular weight of 542.67 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(3S)-1-(4-fluorobutyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methyl-1H-indol-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-yl] hypofluorite is sourced from PubChem (CID 139396889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).