[7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate

C23H25ClN2O4S — CID 70412557

IUPAC[7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(Cl)c2[nH]cc(CSCCN3CCCC(c4cccc(O)c4)C3)c12
InChIInChI=1S/C23H25ClN2O4S/c24-19-6-7-20(30-23(28)29)21-17(12-25-22(19)21)14-31-10-9-26-8-2-4-16(13-26)15-3-1-5-18(27)11-15/h1,3,5-7,11-12,16,25,27H,2,4,8-10,13-14H2,(H,28,29)
InChIKeyYNIFRTWMEOGCKC-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.70
Rot. Bonds7

About [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate

[7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate (PubChem CID 70412557) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
PubChem CID70412557
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name[7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(Cl)c2[nH]cc(CSCCN3CCCC(c4cccc(O)c4)C3)c12
InChIInChI=1S/C23H25ClN2O4S/c24-19-6-7-20(30-23(28)29)21-17(12-25-22(19)21)14-31-10-9-26-8-2-4-16(13-26)15-3-1-5-18(27)11-15/h1,3,5-7,11-12,16,25,27H,2,4,8-10,13-14H2,(H,28,29)
InChIKeyYNIFRTWMEOGCKC-UHFFFAOYSA-N
XLogP5.70
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
CID 70412354
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-6-carboxylic acid
CID 19786713
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indol-5-ol
CID 70044177
3-[(3S)-1-butylpiperidin-3-yl]phenol
CID 12937975
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate
CID 70412478
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 72878294
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
7-bromo-3-[4-(3-phenylpiperidin-1-yl)butyl]-1H-indole
CID 70046544
4-methoxy-3-[[3-(3-methylphenyl)piperidin-1-yl]methyl]phenol
CID 131924193
[3-(1-propylpiperidin-3-yl)phenyl] 2,2-dimethylpropanoate
CID 23045628
[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate
CID 70348607
3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97200432

Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate?
The IUPAC name of [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate (CID 70412557) is [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate.
What is the SMILES notation for [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate?
The canonical SMILES for [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate is O=C(O)Oc1ccc(Cl)c2[nH]cc(CSCCN3CCCC(c4cccc(O)c4)C3)c12.
What is the InChIKey of [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate?
The InChIKey is YNIFRTWMEOGCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c24-19-6-7-20(30-23(28)29)21-17(12-25-22(19)21)14-31-10-9-26-8-2-4-16(13-26)15-3-1-5-18(27)11-15/h1,3,5-7,11-12,16,25,27H,2,4,8-10,13-14H2,(H,28,29).
What are the key properties of [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate?
[7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate has a molecular weight of 460.98 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-[2-[3-(3-hydroxyphenyl)piperidin-1-yl]ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate is sourced from PubChem (CID 70412557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).