dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate

C14H17NO4 — CID 101144422

IUPACdimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)CN2C(=O)OC
InChIInChI=1S/C14H17NO4/c1-14(2)8-15(13(17)19-4)11-6-5-9(7-10(11)14)12(16)18-3/h5-7H,8H2,1-4H3
InChIKeyMDNBSEHQXYVSCC-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.34
Rot. Bonds1

About dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate

dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate (PubChem CID 101144422) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
PubChem CID101144422
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namedimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)CN2C(=O)OC
InChIInChI=1S/C14H17NO4/c1-14(2)8-15(13(17)19-4)11-6-5-9(7-10(11)14)12(16)18-3/h5-7H,8H2,1-4H3
InChIKeyMDNBSEHQXYVSCC-UHFFFAOYSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3,3-dimethyl-1-(2-methylpropanoyl)-2H-indol-5-yl]sulfonylamino]benzoate
CID 53105722
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
1-(3,3,5-trimethyl-2H-indol-1-yl)ethanone
CID 18684894
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
3-[2-(anilinomethyl)prop-2-enyl]-1-methoxycarbonyl-3-methyl-2H-indole-5-carboxylic acid
CID 101144396
methyl 4-[(E)-2-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)prop-1-enyl]benzoate
CID 70392657
methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate
CID 82490290
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 3,3-bis(hydroxymethyl)-1-(5-hydroxypyrimidin-2-yl)-2H-indole-6-carboxylate
CID 129295613

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate (CID 101144422) is dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate is COC(=O)c1ccc2c(c1)C(C)(C)CN2C(=O)OC.
What is the InChIKey of dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate?
The InChIKey is MDNBSEHQXYVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2)8-15(13(17)19-4)11-6-5-9(7-10(11)14)12(16)18-3/h5-7H,8H2,1-4H3.
What are the key properties of dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate?
dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate has a molecular weight of 263.29 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate is sourced from PubChem (CID 101144422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).