(2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one

C22H24N2O4 — CID 163105349

IUPAC(2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one
SMILESCCCOc1ccc([C@@H]2O[C@H](c3c[nH]c4ccccc34)C(=O)N[C@H]2CO)cc1
InChIInChI=1S/C22H24N2O4/c1-2-11-27-15-9-7-14(8-10-15)20-19(13-25)24-22(26)21(28-20)17-12-23-18-6-4-3-5-16(17)18/h3-10,12,19-21,23,25H,2,11,13H2,1H3,(H,24,26)/t19-,20-,21+/m0/s1
InChIKeyOGAWCPDFNFONNX-PCCBWWKXSA-N
MW380.44 g/mol
LogP3.25
Rot. Bonds6

About (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one

(2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one (PubChem CID 163105349) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one.

Molecular Properties

Compound Name(2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one
PubChem CID163105349
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one
SMILESCCCOc1ccc([C@@H]2O[C@H](c3c[nH]c4ccccc34)C(=O)N[C@H]2CO)cc1
InChIInChI=1S/C22H24N2O4/c1-2-11-27-15-9-7-14(8-10-15)20-19(13-25)24-22(26)21(28-20)17-12-23-18-6-4-3-5-16(17)18/h3-10,12,19-21,23,25H,2,11,13H2,1H3,(H,24,26)/t19-,20-,21+/m0/s1
InChIKeyOGAWCPDFNFONNX-PCCBWWKXSA-N
XLogP3.25
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110711034
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CID 108646307

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one?
The IUPAC name of (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one (CID 163105349) is (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one.
What is the SMILES notation for (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one?
The canonical SMILES for (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one is CCCOc1ccc([C@@H]2O[C@H](c3c[nH]c4ccccc34)C(=O)N[C@H]2CO)cc1.
What is the InChIKey of (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one?
The InChIKey is OGAWCPDFNFONNX-PCCBWWKXSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-11-27-15-9-7-14(8-10-15)20-19(13-25)24-22(26)21(28-20)17-12-23-18-6-4-3-5-16(17)18/h3-10,12,19-21,23,25H,2,11,13H2,1H3,(H,24,26)/t19-,20-,21+/m0/s1.
What are the key properties of (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one?
(2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one has a molecular weight of 380.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one is sourced from PubChem (CID 163105349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).