tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate

C24H25NO8 — CID 12600470

IUPACtetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)=C2C1C=CN2c1c(C)cccc1C
InChIInChI=1S/C24H25NO8/c1-12-8-7-9-13(2)19(12)25-11-10-14-15(21(26)30-3)16(22(27)31-4)17(23(28)32-5)18(20(14)25)24(29)33-6/h7-11,14,17H,1-6H3
InChIKeyHIXCQFJGMPMVRY-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.13
Rot. Bonds5

About tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate

tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate (PubChem CID 12600470) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate
PubChem CID12600470
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Nametetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)=C2C1C=CN2c1c(C)cccc1C
InChIInChI=1S/C24H25NO8/c1-12-8-7-9-13(2)19(12)25-11-10-14-15(21(26)30-3)16(22(27)31-4)17(23(28)32-5)18(20(14)25)24(29)33-6/h7-11,14,17H,1-6H3
InChIKeyHIXCQFJGMPMVRY-UHFFFAOYSA-N
XLogP2.13
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 620770
Cyclobut[4,5]azepino[1,2-a]quinoline-7,7a,8,9,9a,10-hexacarboxylic acid, 10,11-dihydro-1-methyl-, hexamethyl ester
CID 635803
dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
CID 14642195
dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
CID 14642196
Hexamethyl 3,5-dimethyl-1-azatetracyclo[8.7.0.02,7.012,15]heptadeca-2,4,6,8,10,13-hexaene-11,12,13,14,15,16-hexacarboxylate
CID 71437936
diethyl 1-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate
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CID 140396097
diethyl 2-methyl-1-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate
CID 150783852
diethyl 1-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
CID 159919919
Tetramethyl 5-[[4-(dimethylamino)phenyl]methylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate
CID 101154426
tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate
CID 101154429
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Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate?
The IUPAC name of tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate (CID 12600470) is tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate?
The canonical SMILES for tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)=C2C1C=CN2c1c(C)cccc1C.
What is the InChIKey of tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate?
The InChIKey is HIXCQFJGMPMVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8/c1-12-8-7-9-13(2)19(12)25-11-10-14-15(21(26)30-3)16(22(27)31-4)17(23(28)32-5)18(20(14)25)24(29)33-6/h7-11,14,17H,1-6H3.
What are the key properties of tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate?
tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate has a molecular weight of 455.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate is sourced from PubChem (CID 12600470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).