ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C97H96N12O14 — CID 158417345

About ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 158417345) has the molecular formula C97H96N12O14 and a molecular weight of 1653.90 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 158417345
• Molecular Formula: C97H96N12O14
• Molecular Weight: 1653.90 g/mol
• Exact Mass: 1652.72
• IUPAC Name: ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCCCC3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CC(C)OC(C)C3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCCC3=O)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C33H34N4O5.C33H34N4O4.C31H28N4O5/c1-20-17-36(18-21(2)42-20)19-29(38)37-14-13-23-15-25(10-12-28(23)37)34-31(22-7-5-4-6-8-22)30-26-11-9-24(33(40)41-3)16-27(26)35-32(30)39;1-2-41-33(40)24-11-13-26-27(20-24)35-32(39)30(26)31(22-9-5-3-6-10-22)34-25-12-14-28-23(19-25)15-18-37(28)29(38)21-36-16-7-4-8-17-36;1-40-31(39)21-9-11-23-24(17-21)33-30(38)28(23)29(19-6-3-2-4-7-19)32-22-10-12-25-20(16-22)13-15-35(25)27(37)18-34-14-5-8-26(34)36/h4-12,15-16,20-21,35,39H,13-14,17-19H2,1-3H3;3,5-6,9-14,19-20,35,39H,2,4,7-8,15-18,21H2,1H3;2-4,6-7,9-12,16-17,33,38H,5,8,13-15,18H2,1H3/b2*34-31+;32-29+
• InChIKey: ZSFRBZZXVKJZQD-QALNVQIOSA-N
• XLogP: 14.76
• TPSA: 320.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1653.90
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 158417345) is ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The canonical SMILES for ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCCCC3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CC(C)OC(C)C3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCCC3=O)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The InChIKey is ZSFRBZZXVKJZQD-QALNVQIOSA-N. The full InChI is InChI=1S/C33H34N4O5.C33H34N4O4.C31H28N4O5/c1-20-17-36(18-21(2)42-20)19-29(38)37-14-13-23-15-25(10-12-28(23)37)34-31(22-7-5-4-6-8-22)30-26-11-9-24(33(40)41-3)16-27(26)35-32(30)39;1-2-41-33(40)24-11-13-26-27(20-24)35-32(39)30(26)31(22-9-5-3-6-10-22)34-25-12-14-28-23(19-25)15-18-37(28)29(38)21-36-16-7-4-8-17-36;1-40-31(39)21-9-11-23-24(17-21)33-30(38)28(23)29(19-6-3-2-4-7-19)32-22-10-12-25-20(16-22)13-15-35(25)27(37)18-34-14-5-8-26(34)36/h4-12,15-16,20-21,35,39H,13-14,17-19H2,1-3H3;3,5-6,9-14,19-20,35,39H,2,4,7-8,15-18,21H2,1H3;2-4,6-7,9-12,16-17,33,38H,5,8,13-15,18H2,1H3/b2*34-31+;32-29+.

What are the key properties of ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 1653.90 g/mol, XLogP of 14.76, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 158417345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).