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

C28H32N2O5 — CID 23930774

IUPAC(2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)n1cc([C@H]2C=C(C(=O)NCCc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIInChI=1S/C28H32N2O5/c1-20(32)30-19-24(23-11-5-6-12-25(23)30)22-17-26(35-27(18-22)34-16-8-7-15-31)28(33)29-14-13-21-9-3-2-4-10-21/h2-6,9-12,17,19,22,27,31H,7-8,13-16,18H2,1H3,(H,29,33)/t22-,27+/m0/s1
InChIKeyCJGPUHNPBNUIOL-WXVAWEFUSA-N
MW476.57 g/mol
LogP4.16
Rot. Bonds10

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

(2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930774) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23930774
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCC(=O)n1cc([C@H]2C=C(C(=O)NCCc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIInChI=1S/C28H32N2O5/c1-20(32)30-19-24(23-11-5-6-12-25(23)30)22-17-26(35-27(18-22)34-16-8-7-15-31)28(33)29-14-13-21-9-3-2-4-10-21/h2-6,9-12,17,19,22,27,31H,7-8,13-16,18H2,1H3,(H,29,33)/t22-,27+/m0/s1
InChIKeyCJGPUHNPBNUIOL-WXVAWEFUSA-N
XLogP4.16
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670255
(2S,4S)-4-(1-acetylindol-3-yl)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668384
(2S,4S)-4-(1-acetylindol-3-yl)-N-benzyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668512
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902826
(2S,4S)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818436
(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818522
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760582
4-(1-benzofuran-3-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3479328
(2S,4S)-4-(1-acetylindol-3-yl)-N-[5-(2-aminoanilino)-5-oxopentyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667305
(2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670697
4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 4590469
(2S,4S)-N-benzyl-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669381

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930774) is (2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is CC(=O)n1cc([C@H]2C=C(C(=O)NCCc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21.
What is the InChIKey of (2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CJGPUHNPBNUIOL-WXVAWEFUSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-20(32)30-19-24(23-11-5-6-12-25(23)30)22-17-26(35-27(18-22)34-16-8-7-15-31)28(33)29-14-13-21-9-3-2-4-10-21/h2-6,9-12,17,19,22,27,31H,7-8,13-16,18H2,1H3,(H,29,33)/t22-,27+/m0/s1.
What are the key properties of (2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).