[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone

C24H28N2O5 — CID 134712019

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cc3cc(C)ccc3n2C)cc1OC
InChIInChI=1S/C24H28N2O5/c1-15-5-7-18-17(11-15)12-19(25(18)2)24(28)26-9-10-31-22(14-27)23(26)16-6-8-20(29-3)21(13-16)30-4/h5-8,11-13,22-23,27H,9-10,14H2,1-4H3/t22-,23-/m1/s1
InChIKeyOEAAXFYTTSKJFS-DHIUTWEWSA-N
MW424.50 g/mol
LogP3.08
Rot. Bonds5

About [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone

[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone (PubChem CID 134712019) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone
PubChem CID134712019
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cc3cc(C)ccc3n2C)cc1OC
InChIInChI=1S/C24H28N2O5/c1-15-5-7-18-17(11-15)12-19(25(18)2)24(28)26-9-10-31-22(14-27)23(26)16-6-8-20(29-3)21(13-16)30-4/h5-8,11-13,22-23,27H,9-10,14H2,1-4H3/t22-,23-/m1/s1
InChIKeyOEAAXFYTTSKJFS-DHIUTWEWSA-N
XLogP3.08
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-methoxyphenyl)methanone
CID 134706013
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone
CID 134706949
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
CID 134700925
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
5-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 157020442
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 134708816
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
CID 134711707
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 134697404
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 134703457
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134713064
5-[[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methyl]-2-methoxybenzoic acid
CID 135102230
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(3-hydroxyphenyl)ethanone
CID 134699130

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone (CID 134712019) is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cc3cc(C)ccc3n2C)cc1OC.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone?
The InChIKey is OEAAXFYTTSKJFS-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-15-5-7-18-17(11-15)12-19(25(18)2)24(28)26-9-10-31-22(14-27)23(26)16-6-8-20(29-3)21(13-16)30-4/h5-8,11-13,22-23,27H,9-10,14H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone?
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone has a molecular weight of 424.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone is sourced from PubChem (CID 134712019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).