tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate

C27H27N3O5 — CID 67578475

About tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate

tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate (PubChem CID 67578475) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
• PubChem CID: 67578475
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate
• SMILES: COc1ccc(/C=c2/c(=O)[nH]/c(=C\c3cn(C(=O)OC(C)(C)C)c4ccccc34)c(=O)n2C)cc1
• InChI: InChI=1S/C27H27N3O5/c1-27(2,3)35-26(33)30-16-18(20-8-6-7-9-22(20)30)15-21-25(32)29(4)23(24(31)28-21)14-17-10-12-19(34-5)13-11-17/h6-16H,1-5H3,(H,28,31)/b21-15-,23-14-
• InChIKey: FCWQNKSZDLIBAW-DDAQAPPHSA-N
• XLogP: 2.48
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate (CID 67578475) is tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate is COc1ccc(/C=c2/c(=O)[nH]/c(=C\c3cn(C(=O)OC(C)(C)C)c4ccccc34)c(=O)n2C)cc1.

What is the InChIKey of tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?

The InChIKey is FCWQNKSZDLIBAW-DDAQAPPHSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-27(2,3)35-26(33)30-16-18(20-8-6-7-9-22(20)30)15-21-25(32)29(4)23(24(31)28-21)14-17-10-12-19(34-5)13-11-17/h6-16H,1-5H3,(H,28,31)/b21-15-,23-14-.

What are the key properties of tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate?

tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(Z)-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]indole-1-carboxylate is sourced from PubChem (CID 67578475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).