bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C94H87N15O12 — CID 157135799

About bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 157135799) has the molecular formula C94H87N15O12 and a molecular weight of 1618.82 g/mol. Its IUPAC name is bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 157135799
• Molecular Formula: C94H87N15O12
• Molecular Weight: 1618.82 g/mol
• Exact Mass: 1617.67
• IUPAC Name: bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: CC(C)OC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)Cn3cccn3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)Cn3cccn3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C34H37N5O4.2C30H25N5O4/c1-22(2)43-34(42)25-9-11-27-28(20-25)36-33(41)31(27)32(23-7-5-4-6-8-23)35-26-10-12-29-24(19-26)13-14-39(29)30(40)21-38-17-15-37(3)16-18-38;2*1-39-30(38)21-8-10-23-24(17-21)33-29(37)27(23)28(19-6-3-2-4-7-19)32-22-9-11-25-20(16-22)12-15-35(25)26(36)18-34-14-5-13-31-34/h4-12,19-20,22,36,41H,13-18,21H2,1-3H3;2*2-11,13-14,16-17,33,37H,12,15,18H2,1H3/b35-32+;2*32-28+
• InChIKey: FOHGGKHVISVLNV-BOJRKDASSA-N
• XLogP: 13.97
• TPSA: 327.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1618.82
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 157135799) is bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

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

The canonical SMILES for bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is CC(C)OC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)Cn3cccn3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)Cn3cccn3)c3ccccc3)c(O)[nH]c2c1.

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

The InChIKey is FOHGGKHVISVLNV-BOJRKDASSA-N. The full InChI is InChI=1S/C34H37N5O4.2C30H25N5O4/c1-22(2)43-34(42)25-9-11-27-28(20-25)36-33(41)31(27)32(23-7-5-4-6-8-23)35-26-10-12-29-24(19-26)13-14-39(29)30(40)21-38-17-15-37(3)16-18-38;2*1-39-30(38)21-8-10-23-24(17-21)33-29(37)27(23)28(19-6-3-2-4-7-19)32-22-9-11-25-20(16-22)12-15-35(25)26(36)18-34-14-5-13-31-34/h4-12,19-20,22,36,41H,13-18,21H2,1-3H3;2*2-11,13-14,16-17,33,37H,12,15,18H2,1H3/b35-32+;2*32-28+.

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

bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 1618.82 g/mol, XLogP of 13.97, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 157135799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).