[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H23NO3S — CID 7402377

IUPAC[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C22H23NO3S/c1-12-8-9-18-15(10-12)11-19(27-18)22(25)26-14(3)21(24)20-13(2)23-17-7-5-4-6-16(17)20/h4-7,11-12,14,23H,8-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyYRNPYVFFZXJXRG-GXTWGEPZSA-N
MW381.50 g/mol
LogP5.09
Rot. Bonds4

About [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7402377) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7402377
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C22H23NO3S/c1-12-8-9-18-15(10-12)11-19(27-18)22(25)26-14(3)21(24)20-13(2)23-17-7-5-4-6-16(17)20/h4-7,11-12,14,23H,8-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyYRNPYVFFZXJXRG-GXTWGEPZSA-N
XLogP5.09
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352074
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402201
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402132
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984777
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984775
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401577
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984876
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019458
cis-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11921076
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372650
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 16540533

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7402377) is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@H](C)C2.
What is the InChIKey of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is YRNPYVFFZXJXRG-GXTWGEPZSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-12-8-9-18-15(10-12)11-19(27-18)22(25)26-14(3)21(24)20-13(2)23-17-7-5-4-6-16(17)20/h4-7,11-12,14,23H,8-10H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7402377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).