3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid

C91H83FN14O12 — CID 157283261

About 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid

3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid (PubChem CID 157283261) has the molecular formula C91H83FN14O12 and a molecular weight of 1583.75 g/mol. Its IUPAC name is 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid
• PubChem CID: 157283261
• Molecular Formula: C91H83FN14O12
• Molecular Weight: 1583.75 g/mol
• Exact Mass: 1582.63
• IUPAC Name: 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid
• SMILES: CN1CCN(CC(=O)N2Cc3ccc(/N=C(\c4ccccc4)c4c(O)[nH]c5cc(C(=O)O)ccc45)cc3C2)CC1.O=C(O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)Cn3cccn3)c3ccc(F)cc3)c(O)[nH]c2c1.O=C(O)c1ccc2c(/C(=N/c3ccc4c(c3)CN(C(=O)CN3CCCCC3)C4)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C31H31N5O4.C31H30N4O4.C29H22FN5O4/c1-34-11-13-35(14-12-34)19-27(37)36-17-22-7-9-24(15-23(22)18-36)32-29(20-5-3-2-4-6-20)28-25-10-8-21(31(39)40)16-26(25)33-30(28)38;36-27(19-34-13-5-2-6-14-34)35-17-22-9-11-24(15-23(22)18-35)32-29(20-7-3-1-4-8-20)28-25-12-10-21(31(38)39)16-26(25)33-30(28)37;30-20-5-2-17(3-6-20)27(26-22-8-4-19(29(38)39)15-23(22)33-28(26)37)32-21-7-9-24-18(14-21)10-13-35(24)25(36)16-34-12-1-11-31-34/h2-10,15-16,33,38H,11-14,17-19H2,1H3,(H,39,40);1,3-4,7-12,15-16,33,37H,2,5-6,13-14,17-19H2,(H,38,39);1-9,11-12,14-15,33,37H,10,13,16H2,(H,38,39)/b2*32-29+;32-27+
• InChIKey: HNFIXUKQTHJOOX-VYYMZQLESA-N
• XLogP: 13.56
• TPSA: 345.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.75
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid?

The IUPAC name of 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid (CID 157283261) is 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid.

What is the SMILES notation for 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid?

The canonical SMILES for 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid is CN1CCN(CC(=O)N2Cc3ccc(/N=C(\c4ccccc4)c4c(O)[nH]c5cc(C(=O)O)ccc45)cc3C2)CC1.O=C(O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)Cn3cccn3)c3ccc(F)cc3)c(O)[nH]c2c1.O=C(O)c1ccc2c(/C(=N/c3ccc4c(c3)CN(C(=O)CN3CCCCC3)C4)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid?

The InChIKey is HNFIXUKQTHJOOX-VYYMZQLESA-N. The full InChI is InChI=1S/C31H31N5O4.C31H30N4O4.C29H22FN5O4/c1-34-11-13-35(14-12-34)19-27(37)36-17-22-7-9-24(15-23(22)18-36)32-29(20-5-3-2-4-6-20)28-25-10-8-21(31(39)40)16-26(25)33-30(28)38;36-27(19-34-13-5-2-6-14-34)35-17-22-9-11-24(15-23(22)18-35)32-29(20-7-3-1-4-8-20)28-25-12-10-21(31(38)39)16-26(25)33-30(28)37;30-20-5-2-17(3-6-20)27(26-22-8-4-19(29(38)39)15-23(22)33-28(26)37)32-21-7-9-24-18(14-21)10-13-35(24)25(36)16-34-12-1-11-31-34/h2-10,15-16,33,38H,11-14,17-19H2,1H3,(H,39,40);1,3-4,7-12,15-16,33,37H,2,5-6,13-14,17-19H2,(H,38,39);1-9,11-12,14-15,33,37H,10,13,16H2,(H,38,39)/b2*32-29+;32-27+.

What are the key properties of 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid?

3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid has a molecular weight of 1583.75 g/mol, XLogP of 13.56, 18 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 157283261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).