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

C27H38N2O8 — CID 6667084

IUPAC(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCOC)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCOCCOCCO
InChIInChI=1S/C27H38N2O8/c1-4-36-27-21(9-12-34-15-16-35-14-11-30)22(17-25(37-27)26(32)28-10-13-33-3)23-18-29(19(2)31)24-8-6-5-7-20(23)24/h5-8,17-18,21-22,27,30H,4,9-16H2,1-3H3,(H,28,32)/t21-,22-,27+/m0/s1
InChIKeyKXHKEBYANXXSDA-BCQCSXDESA-N
MW518.61 g/mol
LogP2.46
Rot. Bonds15

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

(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6667084) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6667084
Molecular FormulaC27H38N2O8
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCOC)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCOCCOCCO
InChIInChI=1S/C27H38N2O8/c1-4-36-27-21(9-12-34-15-16-35-14-11-30)22(17-25(37-27)26(32)28-10-13-33-3)23-18-29(19(2)31)24-8-6-5-7-20(23)24/h5-8,17-18,21-22,27,30H,4,9-16H2,1-3H3,(H,28,32)/t21-,22-,27+/m0/s1
InChIKeyKXHKEBYANXXSDA-BCQCSXDESA-N
XLogP2.46
TPSA117.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6667084) is (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCOC)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H]1CCOCCOCCO.
What is the InChIKey of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is KXHKEBYANXXSDA-BCQCSXDESA-N. The full InChI is InChI=1S/C27H38N2O8/c1-4-36-27-21(9-12-34-15-16-35-14-11-30)22(17-25(37-27)26(32)28-10-13-33-3)23-18-29(19(2)31)24-8-6-5-7-20(23)24/h5-8,17-18,21-22,27,30H,4,9-16H2,1-3H3,(H,28,32)/t21-,22-,27+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 2.46, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6667084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).