N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

C20H28N4O3 — CID 118764876

IUPACN-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H]1CCN(CC(=O)N(C)C)C[C@H]1O
InChIInChI=1S/C20H28N4O3/c1-13-15(14-6-4-5-7-16(14)21-13)10-19(26)22-17-8-9-24(11-18(17)25)12-20(27)23(2)3/h4-7,17-18,21,25H,8-12H2,1-3H3,(H,22,26)/t17-,18-/m1/s1
InChIKeyCYIJZFXEJPWKSZ-QZTJIDSGSA-N
MW372.47 g/mol
LogP0.66
Rot. Bonds5

About N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide (PubChem CID 118764876) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
PubChem CID118764876
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H]1CCN(CC(=O)N(C)C)C[C@H]1O
InChIInChI=1S/C20H28N4O3/c1-13-15(14-6-4-5-7-16(14)21-13)10-19(26)22-17-8-9-24(11-18(17)25)12-20(27)23(2)3/h4-7,17-18,21,25H,8-12H2,1-3H3,(H,22,26)/t17-,18-/m1/s1
InChIKeyCYIJZFXEJPWKSZ-QZTJIDSGSA-N
XLogP0.66
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The IUPAC name of N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide (CID 118764876) is N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide is Cc1[nH]c2ccccc2c1CC(=O)N[C@@H]1CCN(CC(=O)N(C)C)C[C@H]1O.
What is the InChIKey of N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The InChIKey is CYIJZFXEJPWKSZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13-15(14-6-4-5-7-16(14)21-13)10-19(26)22-17-8-9-24(11-18(17)25)12-20(27)23(2)3/h4-7,17-18,21,25H,8-12H2,1-3H3,(H,22,26)/t17-,18-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 372.47 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 118764876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).