2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide

C19H33N3O2 — CID 70407215

IUPAC2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide
SMILESC[C@@H]1CCC[C@H](C)N1CCNC(=O)CN1C(=O)C[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H33N3O2/c1-14-6-5-7-15(2)21(14)11-10-20-18(23)13-22-17-9-4-3-8-16(17)12-19(22)24/h14-17H,3-13H2,1-2H3,(H,20,23)/t14-,15+,16-,17-/m1/s1
InChIKeyIIRCBPYFRGEAQC-YYIAUSFCSA-N
MW335.49 g/mol
LogP2.16
Rot. Bonds5

About 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide

2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide (PubChem CID 70407215) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide
PubChem CID70407215
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide
SMILESC[C@@H]1CCC[C@H](C)N1CCNC(=O)CN1C(=O)C[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H33N3O2/c1-14-6-5-7-15(2)21(14)11-10-20-18(23)13-22-17-9-4-3-8-16(17)12-19(22)24/h14-17H,3-13H2,1-2H3,(H,20,23)/t14-,15+,16-,17-/m1/s1
InChIKeyIIRCBPYFRGEAQC-YYIAUSFCSA-N
XLogP2.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide (CID 70407215) is 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide is C[C@@H]1CCC[C@H](C)N1CCNC(=O)CN1C(=O)C[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide?
The InChIKey is IIRCBPYFRGEAQC-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-14-6-5-7-15(2)21(14)11-10-20-18(23)13-22-17-9-4-3-8-16(17)12-19(22)24/h14-17H,3-13H2,1-2H3,(H,20,23)/t14-,15+,16-,17-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide?
2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide has a molecular weight of 335.49 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]-N-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 70407215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).