methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate

C19H23NO3 — CID 10470834

IUPACmethyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C2=CCCC[C@@]21C
InChIInChI=1S/C19H23NO3/c1-19-11-7-6-10-16(19)20(13-14-8-4-3-5-9-14)18(22)15(19)12-17(21)23-2/h3-5,8-10,15H,6-7,11-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyRZJGMUKUZWMWKX-HNAYVOBHSA-N
MW313.40 g/mol
LogP3.28
Rot. Bonds4

About methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate

methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate (PubChem CID 10470834) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate
PubChem CID10470834
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C2=CCCC[C@@]21C
InChIInChI=1S/C19H23NO3/c1-19-11-7-6-10-16(19)20(13-14-8-4-3-5-9-14)18(22)15(19)12-17(21)23-2/h3-5,8-10,15H,6-7,11-13H2,1-2H3/t15-,19+/m0/s1
InChIKeyRZJGMUKUZWMWKX-HNAYVOBHSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate with MolForge

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Related Compounds

ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
CID 53300026
methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300095
methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383933
ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53383824
1-Benzyl-3,3-dimethyl-3a,4,5,6-tetrahydroindol-2-one
CID 11832012
Ethyl 1-[4-fluoro-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 21261033
ethyl 1-[(3S,4R)-4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 53650330
ethyl 1-[4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 53650331
ethyl 1-[(3S)-4-fluoro-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]cyclobutane-1-carboxylate
CID 53650332
Methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate
CID 66917805
3-[1-[(3,4-Difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoic acid
CID 66917844
Methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]propanoate
CID 66917986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate (CID 10470834) is methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate is COC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C2=CCCC[C@@]21C.
What is the InChIKey of methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate?
The InChIKey is RZJGMUKUZWMWKX-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19-11-7-6-10-16(19)20(13-14-8-4-3-5-9-14)18(22)15(19)12-17(21)23-2/h3-5,8-10,15H,6-7,11-13H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate?
methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate has a molecular weight of 313.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate is sourced from PubChem (CID 10470834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).