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

C28H30N2O5 — CID 69470881

IUPAC1-methylindole-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.Cn1ccc2cc(C(=O)O)ccc21
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;1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h6-9,15,19H,1-5H3;2-6H,1H3,(H,12,13)
InChIKeyDXKZHBNSIZFYPR-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.70
Rot. Bonds4

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

1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate (PubChem CID 69470881) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate.

Molecular Properties

Compound Name1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate
PubChem CID69470881
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name1-methylindole-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.Cn1ccc2cc(C(=O)O)ccc21
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;1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h6-9,15,19H,1-5H3;2-6H,1H3,(H,12,13)
InChIKeyDXKZHBNSIZFYPR-UHFFFAOYSA-N
XLogP5.70
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate?
The IUPAC name of 1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate (CID 69470881) is 1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate.
What is the SMILES notation for 1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate?
The canonical SMILES for 1-methylindole-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.Cn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate?
The InChIKey is DXKZHBNSIZFYPR-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;1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h6-9,15,19H,1-5H3;2-6H,1H3,(H,12,13).
What are the key properties of 1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate?
1-methylindole-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 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylindole-5-carboxylic acid;methyl 3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indole-5-carboxylate is sourced from PubChem (CID 69470881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).