(2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H28N2O6 — CID 6670255

IUPAC(2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)n1cc([C@@H]2C=C(C(=O)Nc3ccccc3O)O[C@H](OCCCCO)C2)c2ccccc21
InChIInChI=1S/C26H28N2O6/c1-17(30)28-16-20(19-8-2-4-10-22(19)28)18-14-24(34-25(15-18)33-13-7-6-12-29)26(32)27-21-9-3-5-11-23(21)31/h2-5,8-11,14,16,18,25,29,31H,6-7,12-13,15H2,1H3,(H,27,32)/t18-,25+/m1/s1
InChIKeyRYUGFEROAZHZOF-CJAUYULYSA-N
MW464.52 g/mol
LogP4.15
Rot. Bonds8

About (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670255) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670255
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)n1cc([C@@H]2C=C(C(=O)Nc3ccccc3O)O[C@H](OCCCCO)C2)c2ccccc21
InChIInChI=1S/C26H28N2O6/c1-17(30)28-16-20(19-8-2-4-10-22(19)28)18-14-24(34-25(15-18)33-13-7-6-12-29)26(32)27-21-9-3-5-11-23(21)31/h2-5,8-11,14,16,18,25,29,31H,6-7,12-13,15H2,1H3,(H,27,32)/t18-,25+/m1/s1
InChIKeyRYUGFEROAZHZOF-CJAUYULYSA-N
XLogP4.15
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670255) is (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide is CC(=O)n1cc([C@@H]2C=C(C(=O)Nc3ccccc3O)O[C@H](OCCCCO)C2)c2ccccc21.
What is the InChIKey of (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is RYUGFEROAZHZOF-CJAUYULYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-17(30)28-16-20(19-8-2-4-10-22(19)28)18-14-24(34-25(15-18)33-13-7-6-12-29)26(32)27-21-9-3-5-11-23(21)31/h2-5,8-11,14,16,18,25,29,31H,6-7,12-13,15H2,1H3,(H,27,32)/t18-,25+/m1/s1.
What are the key properties of (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).