3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C26H26FN3S — CID 57261253

IUPAC3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1ccc2[nH]cc(CC3CCN(CCN4Sc5cccc6cccc4c56)CC3)c2c1
InChIInChI=1S/C26H26FN3S/c27-21-7-8-23-22(16-21)20(17-28-23)15-18-9-11-29(12-10-18)13-14-30-24-5-1-3-19-4-2-6-25(31-30)26(19)24/h1-8,16-18,28H,9-15H2
InChIKeySZBCCEXMIWYVON-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.24
Rot. Bonds5

About 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 57261253) has the molecular formula C26H26FN3S and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID57261253
Molecular FormulaC26H26FN3S
Molecular Weight431.58 g/mol
Exact Mass431.18
IUPAC Name3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1ccc2[nH]cc(CC3CCN(CCN4Sc5cccc6cccc4c56)CC3)c2c1
InChIInChI=1S/C26H26FN3S/c27-21-7-8-23-22(16-21)20(17-28-23)15-18-9-11-29(12-10-18)13-14-30-24-5-1-3-19-4-2-6-25(31-30)26(19)24/h1-8,16-18,28H,9-15H2
InChIKeySZBCCEXMIWYVON-UHFFFAOYSA-N
XLogP6.24
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]benzo[cd]indol-2-one
CID 15646709
1-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-3-methylbenzimidazol-2-one
CID 19898907
3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 56984990
3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 57020416
5-fluoro-3-[[1-[2-(1H-indol-4-yloxy)propyl]piperidin-4-yl]methyl]-1H-indole
CID 10222964
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
3-[4-[(3S)-3-benzylpiperidin-1-yl]butyl]-5-fluoro-1H-indole
CID 10133399
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521
[1-[3-(5-fluoro-1H-indol-3-yl)propyl]azetidin-3-yl]methanamine
CID 71151627
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-3-carbonitrile
CID 170040522
12-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208130
5-fluoro-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
CID 96783850

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 57261253) is 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is Fc1ccc2[nH]cc(CC3CCN(CCN4Sc5cccc6cccc4c56)CC3)c2c1.
What is the InChIKey of 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is SZBCCEXMIWYVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3S/c27-21-7-8-23-22(16-21)20(17-28-23)15-18-9-11-29(12-10-18)13-14-30-24-5-1-3-19-4-2-6-25(31-30)26(19)24/h1-8,16-18,28H,9-15H2.
What are the key properties of 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 431.58 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 57261253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).