benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate

C21H19NO3S — CID 2054280

IUPACbenzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1cccs1)C2
InChIInChI=1S/C21H19NO3S/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-26-18)22-20(13)21(24)25-12-14-6-3-2-4-7-14/h2-9,15,22H,10-12H2,1H3/t15-/m0/s1
InChIKeyZWZWTRHNCZBJOL-HNNXBMFYSA-N
MW365.45 g/mol
LogP4.65
Rot. Bonds4

About benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate

benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 2054280) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID2054280
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Namebenzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1cccs1)C2
InChIInChI=1S/C21H19NO3S/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-26-18)22-20(13)21(24)25-12-14-6-3-2-4-7-14/h2-9,15,22H,10-12H2,1H3/t15-/m0/s1
InChIKeyZWZWTRHNCZBJOL-HNNXBMFYSA-N
XLogP4.65
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Related Compounds

cyclopentyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2974585
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
benzyl 6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15989911
benzyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645007
oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2978577
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
[(1R,2R)-2-methylcyclopentyl] (6R)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 6553629
benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325557
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616
cyclopentyl (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866803
[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866800
2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285537

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 2054280) is benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1cccs1)C2.
What is the InChIKey of benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is ZWZWTRHNCZBJOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-13-19-16(10-15(11-17(19)23)18-8-5-9-26-18)22-20(13)21(24)25-12-14-6-3-2-4-7-14/h2-9,15,22H,10-12H2,1H3/t15-/m0/s1.
What are the key properties of benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 2054280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).