tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate

C112H119F6N17O13S2 — CID 159128481

About tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate

tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate (PubChem CID 159128481) has the molecular formula C112H119F6N17O13S2 and a molecular weight of 2089.41 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate
• PubChem CID: 159128481
• Molecular Formula: C112H119F6N17O13S2
• Molecular Weight: 2089.41 g/mol
• Exact Mass: 2087.85
• IUPAC Name: tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate
• SMILES: CCCn1c(-c2cccc(N3CCCS3(=O)=O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.COC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1.COc1ccc2c(C#N)c(-c3cccc(N4CCCS4(=O)=O)c3)n(C(C)C)c2c1
• InChI: InChI=1S/C25H21N3O3.C22H27F3N4O2.2C22H23N3O3S.C21H25F3N4O2/c1-30-20-11-12-21-22(15-26)24(18-9-6-10-19(13-18)27-25(29)31-2)28(23(21)14-20)16-17-7-4-3-5-8-17;1-5-29-18-12-14(22(23,24)25)6-7-16(18)17(13-26)19(29)28-10-8-15(9-11-28)27-20(30)31-21(2,3)4;1-15(2)25-21-13-18(28-3)8-9-19(21)20(14-23)22(25)16-6-4-7-17(12-16)24-10-5-11-29(24,26)27;1-3-10-24-21-14-18(28-2)8-9-19(21)20(15-23)22(24)16-6-4-7-17(13-16)25-11-5-12-29(25,26)27;1-5-28-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(28)26-8-10-27(11-9-26)19(29)30-20(2,3)4/h3-14H,16H2,1-2H3,(H,27,29);6-7,12,15H,5,8-11H2,1-4H3,(H,27,30);4,6-9,12-13,15H,5,10-11H2,1-3H3;4,6-9,13-14H,3,5,10-12H2,1-2H3;6-7,12H,5,8-11H2,1-4H3
• InChIKey: KGOSHKJOIMTDPQ-UHFFFAOYSA-N
• XLogP: 23.52
• TPSA: 358.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2089.41
LogP ≤ 5	23.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate?

The IUPAC name of tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate (CID 159128481) is tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate.

What is the SMILES notation for tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate?

The canonical SMILES for tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate is CCCn1c(-c2cccc(N3CCCS3(=O)=O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.COC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1.COc1ccc2c(C#N)c(-c3cccc(N4CCCS4(=O)=O)c3)n(C(C)C)c2c1.

What is the InChIKey of tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate?

The InChIKey is KGOSHKJOIMTDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3.C22H27F3N4O2.2C22H23N3O3S.C21H25F3N4O2/c1-30-20-11-12-21-22(15-26)24(18-9-6-10-19(13-18)27-25(29)31-2)28(23(21)14-20)16-17-7-4-3-5-8-17;1-5-29-18-12-14(22(23,24)25)6-7-16(18)17(13-26)19(29)28-10-8-15(9-11-28)27-20(30)31-21(2,3)4;1-15(2)25-21-13-18(28-3)8-9-19(21)20(14-23)22(25)16-6-4-7-17(12-16)24-10-5-11-29(24,26)27;1-3-10-24-21-14-18(28-2)8-9-19(21)20(15-23)22(24)16-6-4-7-17(13-16)25-11-5-12-29(25,26)27;1-5-28-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(28)26-8-10-27(11-9-26)19(29)30-20(2,3)4/h3-14H,16H2,1-2H3,(H,27,29);6-7,12,15H,5,8-11H2,1-4H3,(H,27,30);4,6-9,12-13,15H,5,10-11H2,1-3H3;4,6-9,13-14H,3,5,10-12H2,1-2H3;6-7,12H,5,8-11H2,1-4H3.

What are the key properties of tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate?

tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate has a molecular weight of 2089.41 g/mol, XLogP of 23.52, 19 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 159128481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).