2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate

C28H30N2O5 — CID 69470882

IUPAC2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C(=O)C3C(C)(C)C3(C)C)c2c1.Cc1cc2cc(C(=O)O)ccc2[nH]1
InChIInChI=1S/C18H21NO3.C10H9NO2/c1-17(2)15(18(17,3)4)14(20)12-9-19-13-7-6-10(8-11(12)13)16(21)22-5;1-6-4-8-5-7(10(12)13)2-3-9(8)11-6/h6-9,15,19H,1-5H3;2-5,11H,1H3,(H,12,13)
InChIKeySVDPZAPOCGVUBY-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.99
Rot. Bonds4

About 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate

2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate (PubChem CID 69470882) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Name2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate
PubChem CID69470882
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C(=O)C3C(C)(C)C3(C)C)c2c1.Cc1cc2cc(C(=O)O)ccc2[nH]1
InChIInChI=1S/C18H21NO3.C10H9NO2/c1-17(2)15(18(17,3)4)14(20)12-9-19-13-7-6-10(8-11(12)13)16(21)22-5;1-6-4-8-5-7(10(12)13)2-3-9(8)11-6/h6-9,15,19H,1-5H3;2-5,11H,1H3,(H,12,13)
InChIKeySVDPZAPOCGVUBY-UHFFFAOYSA-N
XLogP5.99
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate?
The IUPAC name of 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate (CID 69470882) is 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate.
What is the SMILES notation for 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate?
The canonical SMILES for 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(C(=O)C3C(C)(C)C3(C)C)c2c1.Cc1cc2cc(C(=O)O)ccc2[nH]1.
What is the InChIKey of 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate?
The InChIKey is SVDPZAPOCGVUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.C10H9NO2/c1-17(2)15(18(17,3)4)14(20)12-9-19-13-7-6-10(8-11(12)13)16(21)22-5;1-6-4-8-5-7(10(12)13)2-3-9(8)11-6/h6-9,15,19H,1-5H3;2-5,11H,1H3,(H,12,13).
What are the key properties of 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate?
2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-indole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate is sourced from PubChem (CID 69470882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).