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

C24H32N2O6 — CID 6671168

IUPAC(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-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]1CCCO
InChIInChI=1S/C24H32N2O6/c1-4-31-24-18(9-7-12-27)19(14-22(32-24)23(29)25-11-13-30-3)20-15-26(16(2)28)21-10-6-5-8-17(20)21/h5-6,8,10,14-15,18-19,24,27H,4,7,9,11-13H2,1-3H3,(H,25,29)/t18-,19+,24-/m1/s1
InChIKeySUVNFOZJJMLUOQ-YDIMBITNSA-N
MW444.53 g/mol
LogP2.81
Rot. Bonds10

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

(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671168) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671168
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-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]1CCCO
InChIInChI=1S/C24H32N2O6/c1-4-31-24-18(9-7-12-27)19(14-22(32-24)23(29)25-11-13-30-3)20-15-26(16(2)28)21-10-6-5-8-17(20)21/h5-6,8,10,14-15,18-19,24,27H,4,7,9,11-13H2,1-3H3,(H,25,29)/t18-,19+,24-/m1/s1
InChIKeySUVNFOZJJMLUOQ-YDIMBITNSA-N
XLogP2.81
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671168) is (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-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]1CCCO.
What is the InChIKey of (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is SUVNFOZJJMLUOQ-YDIMBITNSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-4-31-24-18(9-7-12-27)19(14-22(32-24)23(29)25-11-13-30-3)20-15-26(16(2)28)21-10-6-5-8-17(20)21/h5-6,8,10,14-15,18-19,24,27H,4,7,9,11-13H2,1-3H3,(H,25,29)/t18-,19+,24-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).