3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid

C23H24N2O3S — CID 19786795

IUPAC3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CSCCC3NCC=CC3c3ccc(O)cc3)c[nH]c2c1
InChIInChI=1S/C23H24N2O3S/c26-18-6-3-15(4-7-18)19-2-1-10-24-21(19)9-11-29-14-17-13-25-22-12-16(23(27)28)5-8-20(17)22/h1-8,12-13,19,21,24-26H,9-11,14H2,(H,27,28)
InChIKeyOKYOSEWUTTWKIW-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.51
Rot. Bonds7

About 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid

3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid (PubChem CID 19786795) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid
PubChem CID19786795
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(CSCCC3NCC=CC3c3ccc(O)cc3)c[nH]c2c1
InChIInChI=1S/C23H24N2O3S/c26-18-6-3-15(4-7-18)19-2-1-10-24-21(19)9-11-29-14-17-13-25-22-12-16(23(27)28)5-8-20(17)22/h1-8,12-13,19,21,24-26H,9-11,14H2,(H,27,28)
InChIKeyOKYOSEWUTTWKIW-UHFFFAOYSA-N
XLogP4.51
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid
CID 117178714
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
3-octyl-1H-indole-6-carboxylic acid
CID 12797257
3-[4-[3-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-6-carboxamide
CID 67883158
[3-[2-(4-phenylpiperidin-1-yl)ethylsulfanylmethyl]-1H-indol-6-yl] hydrogen carbonate
CID 70412478
3-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-6-carboxamide
CID 19786736
3-(5-hydroxy-1H-indol-3-yl)-1H-indole-6-carboxylic acid
CID 59364245
3-[5-[3-(3-methoxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]pentyl]-1H-indole
CID 70044622
3-[(2-methoxyphenoxy)methyl]-1H-indole-6-carboxylic acid
CID 117178684
3-[4-[3-(3-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-6-carboxylic acid
CID 19786713
3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid (CID 19786795) is 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(CSCCC3NCC=CC3c3ccc(O)cc3)c[nH]c2c1.
What is the InChIKey of 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid?
The InChIKey is OKYOSEWUTTWKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c26-18-6-3-15(4-7-18)19-2-1-10-24-21(19)9-11-29-14-17-13-25-22-12-16(23(27)28)5-8-20(17)22/h1-8,12-13,19,21,24-26H,9-11,14H2,(H,27,28).
What are the key properties of 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid?
3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-hydroxyphenyl)-1,2,3,6-tetrahydropyridin-2-yl]ethylsulfanylmethyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 19786795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).