ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

C72H96N8O12 — CID 157397765

About ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid (PubChem CID 157397765) has the molecular formula C72H96N8O12 and a molecular weight of 1265.60 g/mol. Its IUPAC name is ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
• PubChem CID: 157397765
• Molecular Formula: C72H96N8O12
• Molecular Weight: 1265.60 g/mol
• Exact Mass: 1264.71
• IUPAC Name: ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
• SMILES: C=C1CCCc2[nH]c(C(=O)OCC)cc21.CC1CCCc2[nH]c(C(=O)N3CCN(C)CC3)cc21.CC1CCCc2[nH]c(C(=O)O)cc21.CCOC(=O)c1cc2c([nH]1)CCC=C2C.CCOC(=O)c1cc2c([nH]1)CCCC2=O.CCOC(=O)c1cc2c([nH]1)CCCC2C
• InChI: InChI=1S/C15H23N3O.C12H17NO2.2C12H15NO2.C11H13NO3.C10H13NO2/c1-11-4-3-5-13-12(11)10-14(16-13)15(19)18-8-6-17(2)7-9-18;3*1-3-15-12(14)11-7-9-8(2)5-4-6-10(9)13-11;1-2-15-11(14)9-6-7-8(12-9)4-3-5-10(7)13;1-6-3-2-4-8-7(6)5-9(11-8)10(12)13/h10-11,16H,3-9H2,1-2H3;7-8,13H,3-6H2,1-2H3;5,7,13H,3-4,6H2,1-2H3;7,13H,2-6H2,1H3;6,12H,2-5H2,1H3;5-6,11H,2-4H2,1H3,(H,12,13)
• InChIKey: BMTXVIYCPPVJAN-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 277.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1265.60
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?

The IUPAC name of ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid (CID 157397765) is ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid.

What is the SMILES notation for ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?

The canonical SMILES for ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid is C=C1CCCc2[nH]c(C(=O)OCC)cc21.CC1CCCc2[nH]c(C(=O)N3CCN(C)CC3)cc21.CC1CCCc2[nH]c(C(=O)O)cc21.CCOC(=O)c1cc2c([nH]1)CCC=C2C.CCOC(=O)c1cc2c([nH]1)CCCC2=O.CCOC(=O)c1cc2c([nH]1)CCCC2C.

What is the InChIKey of ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?

The InChIKey is BMTXVIYCPPVJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.C12H17NO2.2C12H15NO2.C11H13NO3.C10H13NO2/c1-11-4-3-5-13-12(11)10-14(16-13)15(19)18-8-6-17(2)7-9-18;3*1-3-15-12(14)11-7-9-8(2)5-4-6-10(9)13-11;1-2-15-11(14)9-6-7-8(12-9)4-3-5-10(7)13;1-6-3-2-4-8-7(6)5-9(11-8)10(12)13/h10-11,16H,3-9H2,1-2H3;7-8,13H,3-6H2,1-2H3;5,7,13H,3-4,6H2,1-2H3;7,13H,2-6H2,1H3;6,12H,2-5H2,1H3;5-6,11H,2-4H2,1H3,(H,12,13).

What are the key properties of ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?

ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid has a molecular weight of 1265.60 g/mol, XLogP of 13.42, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 157397765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).