(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide

C30H36N2O8 — CID 6668933

IUPAC(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2ccccc2O)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCOCCOCCO
InChIInChI=1S/C30H36N2O8/c1-3-39-30-22(12-14-37-16-17-38-15-13-33)23(24-19-32(20(2)34)26-10-6-4-8-21(24)26)18-28(40-30)29(36)31-25-9-5-7-11-27(25)35/h4-11,18-19,22-23,30,33,35H,3,12-17H2,1-2H3,(H,31,36)/t22-,23+,30-/m1/s1
InChIKeyIFIOPKOOTIMKAI-DUELTEGESA-N
MW552.62 g/mol
LogP4.04
Rot. Bonds13

About (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668933) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668933
Molecular FormulaC30H36N2O8
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Name(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)Nc2ccccc2O)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCOCCOCCO
InChIInChI=1S/C30H36N2O8/c1-3-39-30-22(12-14-37-16-17-38-15-13-33)23(24-19-32(20(2)34)26-10-6-4-8-21(24)26)18-28(40-30)29(36)31-25-9-5-7-11-27(25)35/h4-11,18-19,22-23,30,33,35H,3,12-17H2,1-2H3,(H,31,36)/t22-,23+,30-/m1/s1
InChIKeyIFIOPKOOTIMKAI-DUELTEGESA-N
XLogP4.04
TPSA128.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668933) is (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)Nc2ccccc2O)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCOCCOCCO.
What is the InChIKey of (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is IFIOPKOOTIMKAI-DUELTEGESA-N. The full InChI is InChI=1S/C30H36N2O8/c1-3-39-30-22(12-14-37-16-17-38-15-13-33)23(24-19-32(20(2)34)26-10-6-4-8-21(24)26)18-28(40-30)29(36)31-25-9-5-7-11-27(25)35/h4-11,18-19,22-23,30,33,35H,3,12-17H2,1-2H3,(H,31,36)/t22-,23+,30-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 552.62 g/mol, XLogP of 4.04, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).