tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid

C70H72N8O12 — CID 162040747

About tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid

tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid (PubChem CID 162040747) has the molecular formula C70H72N8O12 and a molecular weight of 1217.39 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid
• PubChem CID: 162040747
• Molecular Formula: C70H72N8O12
• Molecular Weight: 1217.39 g/mol
• Exact Mass: 1216.53
• IUPAC Name: tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid
• SMILES: CC(=O)c1cc2c(cc1C)c(/C(=N/c1ccc(C(=O)N3CCN(CC(=O)O)CC3)cc1)c1ccccc1)c(O)n2C(C)=O.CC(=O)c1cc2c(cc1C)c(/C(=N/c1ccc(C(=O)N3CCN(CC(=O)OC(C)(C)C)CC3)cc1)c1ccccc1)c(O)n2C(C)=O
• InChI: InChI=1S/C37H40N4O6.C33H32N4O6/c1-23-20-30-31(21-29(23)24(2)42)41(25(3)43)36(46)33(30)34(26-10-8-7-9-11-26)38-28-14-12-27(13-15-28)35(45)40-18-16-39(17-19-40)22-32(44)47-37(4,5)6;1-20-17-27-28(18-26(20)21(2)38)37(22(3)39)33(43)30(27)31(23-7-5-4-6-8-23)34-25-11-9-24(10-12-25)32(42)36-15-13-35(14-16-36)19-29(40)41/h7-15,20-21,46H,16-19,22H2,1-6H3;4-12,17-18,43H,13-16,19H2,1-3H3,(H,40,41)/b38-34+;34-31+
• InChIKey: IZQRQSRSCMHNAU-KKICFHHMSA-N
• XLogP: 10.32
• TPSA: 254.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.39
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	3
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 tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid?

The IUPAC name of tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid (CID 162040747) is tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid?

The canonical SMILES for tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid is CC(=O)c1cc2c(cc1C)c(/C(=N/c1ccc(C(=O)N3CCN(CC(=O)O)CC3)cc1)c1ccccc1)c(O)n2C(C)=O.CC(=O)c1cc2c(cc1C)c(/C(=N/c1ccc(C(=O)N3CCN(CC(=O)OC(C)(C)C)CC3)cc1)c1ccccc1)c(O)n2C(C)=O.

What is the InChIKey of tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid?

The InChIKey is IZQRQSRSCMHNAU-KKICFHHMSA-N. The full InChI is InChI=1S/C37H40N4O6.C33H32N4O6/c1-23-20-30-31(21-29(23)24(2)42)41(25(3)43)36(46)33(30)34(26-10-8-7-9-11-26)38-28-14-12-27(13-15-28)35(45)40-18-16-39(17-19-40)22-32(44)47-37(4,5)6;1-20-17-27-28(18-26(20)21(2)38)37(22(3)39)33(43)30(27)31(23-7-5-4-6-8-23)34-25-11-9-24(10-12-25)32(42)36-15-13-35(14-16-36)19-29(40)41/h7-15,20-21,46H,16-19,22H2,1-6H3;4-12,17-18,43H,13-16,19H2,1-3H3,(H,40,41)/b38-34+;34-31+.

What are the key properties of tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid?

tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid has a molecular weight of 1217.39 g/mol, XLogP of 10.32, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 162040747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).