[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone

C18H24N2O3 — CID 133127608

IUPAC[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone
SMILESCOCC[C@@]1(O)CCN(C(=O)c2ccc3cc[nH]c3c2)C[C@@H]1C
InChIInChI=1S/C18H24N2O3/c1-13-12-20(9-6-18(13,22)7-10-23-2)17(21)15-4-3-14-5-8-19-16(14)11-15/h3-5,8,11,13,19,22H,6-7,9-10,12H2,1-2H3/t13-,18-/m0/s1
InChIKeyPBUHXFLYKNALIS-UGSOOPFHSA-N
MW316.40 g/mol
LogP2.42
Rot. Bonds4

About [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone

[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone (PubChem CID 133127608) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone
PubChem CID133127608
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone
SMILESCOCC[C@@]1(O)CCN(C(=O)c2ccc3cc[nH]c3c2)C[C@@H]1C
InChIInChI=1S/C18H24N2O3/c1-13-12-20(9-6-18(13,22)7-10-23-2)17(21)15-4-3-14-5-8-19-16(14)11-15/h3-5,8,11,13,19,22H,6-7,9-10,12H2,1-2H3/t13-,18-/m0/s1
InChIKeyPBUHXFLYKNALIS-UGSOOPFHSA-N
XLogP2.42
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-fluorophenyl)phenyl]-[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone
CID 133111598
1H-indol-6-yl-[(3R)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 94658936
1H-indol-6-yl-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 56724316
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-indol-6-yl)methanone
CID 97216081
(3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
CID 72913982
[4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 156603570
8-(1H-indole-6-carbonyl)-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91920541
1H-indol-6-yl-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114390176
4-[2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
CID 72876061
1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
CID 136675129
(3S,4S)-1-(1H-indole-6-carbonyl)-4-methylpyrrolidine-3-carboxamide
CID 128983948
ethyl 1-(1H-indole-6-carbonyl)piperidine-4-carboxylate
CID 39715931

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone?
The IUPAC name of [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone (CID 133127608) is [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone?
The canonical SMILES for [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone is COCC[C@@]1(O)CCN(C(=O)c2ccc3cc[nH]c3c2)C[C@@H]1C.
What is the InChIKey of [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone?
The InChIKey is PBUHXFLYKNALIS-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13-12-20(9-6-18(13,22)7-10-23-2)17(21)15-4-3-14-5-8-19-16(14)11-15/h3-5,8,11,13,19,22H,6-7,9-10,12H2,1-2H3/t13-,18-/m0/s1.
What are the key properties of [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone?
[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone has a molecular weight of 316.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-(1H-indol-6-yl)methanone is sourced from PubChem (CID 133127608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).