1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one

C17H28N2O3 — CID 110126237

IUPAC1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one
SMILESC[C@@]12CCN(C(=O)CN3CCCCCC3=O)[C@@H]1CC[C@@H](O)C2
InChIInChI=1S/C17H28N2O3/c1-17-8-10-19(14(17)7-6-13(20)11-17)16(22)12-18-9-4-2-3-5-15(18)21/h13-14,20H,2-12H2,1H3/t13-,14-,17+/m1/s1
InChIKeyMCVBQCULYJVSLU-CPUCHLNUSA-N
MW308.42 g/mol
LogP1.54
Rot. Bonds2

About 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 110126237) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID110126237
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one
SMILESC[C@@]12CCN(C(=O)CN3CCCCCC3=O)[C@@H]1CC[C@@H](O)C2
InChIInChI=1S/C17H28N2O3/c1-17-8-10-19(14(17)7-6-13(20)11-17)16(22)12-18-9-4-2-3-5-15(18)21/h13-14,20H,2-12H2,1H3/t13-,14-,17+/m1/s1
InChIKeyMCVBQCULYJVSLU-CPUCHLNUSA-N
XLogP1.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,9aR)-3a-methyl-4-[(2-methylphenyl)methyl]-1-[2-(2-oxoazepan-1-yl)acetyl]-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137205
1-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]azepan-2-one
CID 115874722
(2R)-1-[2-(2-oxoazocan-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371463
1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one;hydrochloride
CID 119651125
1-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethyl]azocan-2-one
CID 51081736
(2S)-N,N-dimethyl-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 142010852
methyl 4-hydroxy-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 115971295
1-[2-[2-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 63249417
1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
CID 119632444
2-[1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61370469
1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 39954212
1-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
CID 119544452

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one (CID 110126237) is 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one is C[C@@]12CCN(C(=O)CN3CCCCCC3=O)[C@@H]1CC[C@@H](O)C2.
What is the InChIKey of 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is MCVBQCULYJVSLU-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17-8-10-19(14(17)7-6-13(20)11-17)16(22)12-18-9-4-2-3-5-15(18)21/h13-14,20H,2-12H2,1H3/t13-,14-,17+/m1/s1.
What are the key properties of 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 308.42 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,5R,7aR)-5-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 110126237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).