tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole

C76H74FN7O7 — CID 161274629

About tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole

tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole (PubChem CID 161274629) has the molecular formula C76H74FN7O7 and a molecular weight of 1216.47 g/mol. Its IUPAC name is tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole.

Molecular Properties

• Compound Name: tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole
• PubChem CID: 161274629
• Molecular Formula: C76H74FN7O7
• Molecular Weight: 1216.47 g/mol
• Exact Mass: 1215.56
• IUPAC Name: tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole
• SMILES: CC(=O)N1CCc2ccccc21.CC(C)(C)OC(=O)c1cc2ccccc2[nH]1.CCOC(=O)c1cc2ccccc2[nH]1.CCc1cc2ccccc2[nH]1.Cn1ccc2ccccc21.Fc1ccc(-c2cc3ccccc3[nH]2)cc1.O=C(O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C14H10FN.C13H15NO2.C11H11NO2.C10H11NO.C10H11N.C9H7NO2.C9H9N/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14;1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-8(12)11-7-6-9-4-2-3-5-10(9)11;1-2-9-7-8-5-3-4-6-10(8)11-9;11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-10-7-6-8-4-2-3-5-9(8)10/h1-9,16H;4-8,14H,1-3H3;3-7,12H,2H2,1H3;2-5H,6-7H2,1H3;3-7,11H,2H2,1H3;1-5,10H,(H,11,12);2-7H,1H3
• InChIKey: VEGRAYVFKQRVJD-UHFFFAOYSA-N
• XLogP: 17.81
• TPSA: 194.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.47
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole?

The IUPAC name of tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole (CID 161274629) is tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole.

What is the SMILES notation for tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole?

The canonical SMILES for tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole is CC(=O)N1CCc2ccccc21.CC(C)(C)OC(=O)c1cc2ccccc2[nH]1.CCOC(=O)c1cc2ccccc2[nH]1.CCc1cc2ccccc2[nH]1.Cn1ccc2ccccc21.Fc1ccc(-c2cc3ccccc3[nH]2)cc1.O=C(O)c1cc2ccccc2[nH]1.

What is the InChIKey of tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole?

The InChIKey is VEGRAYVFKQRVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN.C13H15NO2.C11H11NO2.C10H11NO.C10H11N.C9H7NO2.C9H9N/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14;1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;1-8(12)11-7-6-9-4-2-3-5-10(9)11;1-2-9-7-8-5-3-4-6-10(8)11-9;11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-10-7-6-8-4-2-3-5-9(8)10/h1-9,16H;4-8,14H,1-3H3;3-7,12H,2H2,1H3;2-5H,6-7H2,1H3;3-7,11H,2H2,1H3;1-5,10H,(H,11,12);2-7H,1H3.

What are the key properties of tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole?

tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole has a molecular weight of 1216.47 g/mol, XLogP of 17.81, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1H-indole-2-carboxylate;1-(2,3-dihydroindol-1-yl)ethanone;2-ethyl-1H-indole;ethyl 1H-indole-2-carboxylate;2-(4-fluorophenyl)-1H-indole;1H-indole-2-carboxylic acid;1-methylindole is sourced from PubChem (CID 161274629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).