tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid

C76H89N7O13S — CID 163475778

About tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid

tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid (PubChem CID 163475778) has the molecular formula C76H89N7O13S and a molecular weight of 1340.65 g/mol. Its IUPAC name is tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid
• PubChem CID: 163475778
• Molecular Formula: C76H89N7O13S
• Molecular Weight: 1340.65 g/mol
• Exact Mass: 1339.62
• IUPAC Name: tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2c(c1)CC(=O)N2CCN1CCCCC1.COC(=O)c1ccc2c(c1)CC(=O)C2.COC(=O)c1ccc2c(c1)CC(=O)N2CCN1CCCCC1.O=C(O)c1ccc2c(c1)CC(=O)N2CCN1CCCCC1
• InChI: InChI=1S/C32H37N3O4S.C17H22N2O3.C16H20N2O3.C11H10O3/c1-32(2,3)39-31(38)33-26-11-9-23(29-8-7-17-40-29)19-24(26)20-28(36)22-10-12-27-25(18-22)21-30(37)35(27)16-15-34-13-5-4-6-14-34;1-22-17(21)13-5-6-15-14(11-13)12-16(20)19(15)10-9-18-7-3-2-4-8-18;19-15-11-13-10-12(16(20)21)4-5-14(13)18(15)9-8-17-6-2-1-3-7-17;1-14-11(13)8-3-2-7-5-10(12)6-9(7)4-8/h7-12,17-19H,4-6,13-16,20-21H2,1-3H3,(H,33,38);5-6,11H,2-4,7-10,12H2,1H3;4-5,10H,1-3,6-9,11H2,(H,20,21);2-4H,5-6H2,1H3
• InChIKey: CAGJQQSJXKGLSD-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 233.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.65
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid?

The IUPAC name of tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid (CID 163475778) is tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid.

What is the SMILES notation for tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid?

The canonical SMILES for tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ccc2c(c1)CC(=O)N2CCN1CCCCC1.COC(=O)c1ccc2c(c1)CC(=O)C2.COC(=O)c1ccc2c(c1)CC(=O)N2CCN1CCCCC1.O=C(O)c1ccc2c(c1)CC(=O)N2CCN1CCCCC1.

What is the InChIKey of tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid?

The InChIKey is CAGJQQSJXKGLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S.C17H22N2O3.C16H20N2O3.C11H10O3/c1-32(2,3)39-31(38)33-26-11-9-23(29-8-7-17-40-29)19-24(26)20-28(36)22-10-12-27-25(18-22)21-30(37)35(27)16-15-34-13-5-4-6-14-34;1-22-17(21)13-5-6-15-14(11-13)12-16(20)19(15)10-9-18-7-3-2-4-8-18;19-15-11-13-10-12(16(20)21)4-5-14(13)18(15)9-8-17-6-2-1-3-7-17;1-14-11(13)8-3-2-7-5-10(12)6-9(7)4-8/h7-12,17-19H,4-6,13-16,20-21H2,1-3H3,(H,33,38);5-6,11H,2-4,7-10,12H2,1H3;4-5,10H,1-3,6-9,11H2,(H,20,21);2-4H,5-6H2,1H3.

What are the key properties of tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid?

tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid has a molecular weight of 1340.65 g/mol, XLogP of 11.31, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-oxo-2-[2-oxo-1-(2-piperidin-1-ylethyl)-3H-indol-5-yl]ethyl]-4-thiophen-2-ylphenyl]carbamate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate;methyl 2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylate;2-oxo-1-(2-piperidin-1-ylethyl)-3H-indole-5-carboxylic acid is sourced from PubChem (CID 163475778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).