[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate

C23H26N2O3S — CID 70412478

IUPAC[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(CSCCN3CCC(c4ccccc4)CC3)c[nH]c2c1
InChIInChI=1S/C23H26N2O3S/c26-23(27)28-20-6-7-21-19(15-24-22(21)14-20)16-29-13-12-25-10-8-18(9-11-25)17-4-2-1-3-5-17/h1-7,14-15,18,24H,8-13,16H2,(H,26,27)
InChIKeyHNGLDQSBCYMTJF-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.34
Rot. Bonds7

About [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate

[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate (PubChem CID 70412478) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate
PubChem CID70412478
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(CSCCN3CCC(c4ccccc4)CC3)c[nH]c2c1
InChIInChI=1S/C23H26N2O3S/c26-23(27)28-20-6-7-21-19(15-24-22(21)14-20)16-29-13-12-25-10-8-18(9-11-25)17-4-2-1-3-5-17/h1-7,14-15,18,24H,8-13,16H2,(H,26,27)
InChIKeyHNGLDQSBCYMTJF-UHFFFAOYSA-N
XLogP5.34
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-(4-phenylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412080
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-5-yl] benzenesulfonate
CID 88606997
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-4-yl] benzenesulfonate
CID 88607099
3-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-6-carboxamide
CID 19786736
[3-[4-(3-benzylpiperidin-1-yl)butyl]-1H-indol-5-yl] hydrogen carbonate
CID 70064532
[7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
CID 70412557
[3-(morpholin-4-ylmethyl)-1H-indol-6-yl] acetate
CID 68770660
3-[4-(4-phenylpiperidin-1-yl)butyl]-5-(trifluoromethyl)-1H-indole
CID 70542429
2-[5-[(5-methoxy-1H-indol-3-yl)methyl]-2,4-dioxo-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidin-1-yl]oxy-2-oxoacetic acid
CID 70625053
3-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]benzamide
CID 155258172
2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]acetamide
CID 70002970
3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid
CID 19786795

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate?
The IUPAC name of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate (CID 70412478) is [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate.
What is the SMILES notation for [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate?
The canonical SMILES for [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(CSCCN3CCC(c4ccccc4)CC3)c[nH]c2c1.
What is the InChIKey of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate?
The InChIKey is HNGLDQSBCYMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c26-23(27)28-20-6-7-21-19(15-24-22(21)14-20)16-29-13-12-25-10-8-18(9-11-25)17-4-2-1-3-5-17/h1-7,14-15,18,24H,8-13,16H2,(H,26,27).
What are the key properties of [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate?
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate has a molecular weight of 410.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate is sourced from PubChem (CID 70412478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).