ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid

C74H80N14O8 — CID 158089891

About ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid

ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid (PubChem CID 158089891) has the molecular formula C74H80N14O8 and a molecular weight of 1293.54 g/mol. Its IUPAC name is ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid
• PubChem CID: 158089891
• Molecular Formula: C74H80N14O8
• Molecular Weight: 1293.54 g/mol
• Exact Mass: 1292.63
• IUPAC Name: ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid
• SMILES: CCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c(C)[nH]c4ccccc34)CC2)nc1.CCOC(=O)c1cnc(N(c2ccccc2)C2CCNCC2)nc1.Cc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)O)cn2)CC1
• InChI: InChI=1S/C29H31N5O3.C27H27N5O3.C18H22N4O2/c1-3-37-28(36)21-18-30-29(31-19-21)34(22-9-5-4-6-10-22)23-13-15-33(16-14-23)27(35)17-25-20(2)32-26-12-8-7-11-24(25)26;1-18-23(22-9-5-6-10-24(22)30-18)15-25(33)31-13-11-21(12-14-31)32(20-7-3-2-4-8-20)27-28-16-19(17-29-27)26(34)35;1-2-24-17(23)14-12-20-18(21-13-14)22(15-6-4-3-5-7-15)16-8-10-19-11-9-16/h4-12,18-19,23,32H,3,13-17H2,1-2H3;2-10,16-17,21,30H,11-15H2,1H3,(H,34,35);3-7,12-13,16,19H,2,8-11H2,1H3
• InChIKey: FNYYENWNTIRVGS-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 261.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.54
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid?

The IUPAC name of ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid (CID 158089891) is ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid.

What is the SMILES notation for ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid?

The canonical SMILES for ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid is CCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c(C)[nH]c4ccccc34)CC2)nc1.CCOC(=O)c1cnc(N(c2ccccc2)C2CCNCC2)nc1.Cc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)O)cn2)CC1.

What is the InChIKey of ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid?

The InChIKey is FNYYENWNTIRVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3.C27H27N5O3.C18H22N4O2/c1-3-37-28(36)21-18-30-29(31-19-21)34(22-9-5-4-6-10-22)23-13-15-33(16-14-23)27(35)17-25-20(2)32-26-12-8-7-11-24(25)26;1-18-23(22-9-5-6-10-24(22)30-18)15-25(33)31-13-11-21(12-14-31)32(20-7-3-2-4-8-20)27-28-16-19(17-29-27)26(34)35;1-2-24-17(23)14-12-20-18(21-13-14)22(15-6-4-3-5-7-15)16-8-10-19-11-9-16/h4-12,18-19,23,32H,3,13-17H2,1-2H3;2-10,16-17,21,30H,11-15H2,1H3,(H,34,35);3-7,12-13,16,19H,2,8-11H2,1H3.

What are the key properties of ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid?

ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid has a molecular weight of 1293.54 g/mol, XLogP of 11.69, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate;ethyl 2-(N-piperidin-4-ylanilino)pyrimidine-5-carboxylate;2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 158089891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).