[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

C21H17NO4 — CID 7210590

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H17NO4/c1-12-19(15-8-4-5-9-16(15)22-12)20(23)13(2)25-21(24)18-11-14-7-3-6-10-17(14)26-18/h3-11,13,22H,1-2H3/t13-/m0/s1
InChIKeyVFUBDVBBPRUTKS-ZDUSSCGKSA-N
MW347.37 g/mol
LogP4.65
Rot. Bonds4

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (PubChem CID 7210590) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
PubChem CID7210590
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H17NO4/c1-12-19(15-8-4-5-9-16(15)22-12)20(23)13(2)25-21(24)18-11-14-7-3-6-10-17(14)26-18/h3-11,13,22H,1-2H3/t13-/m0/s1
InChIKeyVFUBDVBBPRUTKS-ZDUSSCGKSA-N
XLogP4.65
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785609
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506315
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 16540533
methyl 5-[2-(1-benzofuran-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16503026
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 41012874
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 47006547
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477053
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468756
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42983756
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372650

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (CID 7210590) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cc2ccccc2o1.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The InChIKey is VFUBDVBBPRUTKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17NO4/c1-12-19(15-8-4-5-9-16(15)22-12)20(23)13(2)25-21(24)18-11-14-7-3-6-10-17(14)26-18/h3-11,13,22H,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate has a molecular weight of 347.37 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 [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7210590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).