[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate

C22H18N2O4 — CID 41012874

IUPAC[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H18N2O4/c1-12-19(16-9-5-6-10-17(16)23-12)20(25)13(2)28-22(27)18-11-14-7-3-4-8-15(14)21(26)24-18/h3-11,13,23H,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyACCLEOQDCNAWRP-CYBMUJFWSA-N
MW374.40 g/mol
LogP3.75
Rot. Bonds4

About [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 41012874) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID41012874
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H18N2O4/c1-12-19(16-9-5-6-10-17(16)23-12)20(25)13(2)28-22(27)18-11-14-7-3-4-8-15(14)21(26)24-18/h3-11,13,23H,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyACCLEOQDCNAWRP-CYBMUJFWSA-N
XLogP3.75
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7210590
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785609
[(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] 4-bromobenzoate
CID 7889689
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7517605
[(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
[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] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848272
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate (CID 41012874) is [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is ACCLEOQDCNAWRP-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-12-19(16-9-5-6-10-17(16)23-12)20(25)13(2)28-22(27)18-11-14-7-3-4-8-15(14)21(26)24-18/h3-11,13,23H,1-2H3,(H,24,26)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate?
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 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] 1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 41012874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).