tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate

C25H29N3O4 — CID 89073383

About tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate

tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate (PubChem CID 89073383) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate
• PubChem CID: 89073383
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate
• SMILES: COC1=CC(C2Cc3c(cccc3OC(=O)OC(C)(C)C)N2)=N/C1=C\c1[nH]c(C)cc1C
• InChI: InChI=1S/C25H29N3O4/c1-14-10-15(2)26-18(14)12-21-23(30-6)13-20(28-21)19-11-16-17(27-19)8-7-9-22(16)31-24(29)32-25(3,4)5/h7-10,12-13,19,26-27H,11H2,1-6H3/b21-12-
• InChIKey: QILGOUMXWMXTLS-MTJSOVHGSA-N
• XLogP: 5.31
• TPSA: 84.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate?

The IUPAC name of tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate (CID 89073383) is tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate.

What is the SMILES notation for tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate?

The canonical SMILES for tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate is COC1=CC(C2Cc3c(cccc3OC(=O)OC(C)(C)C)N2)=N/C1=C\c1[nH]c(C)cc1C.

What is the InChIKey of tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate?

The InChIKey is QILGOUMXWMXTLS-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-14-10-15(2)26-18(14)12-21-23(30-6)13-20(28-21)19-11-16-17(27-19)8-7-9-22(16)31-24(29)32-25(3,4)5/h7-10,12-13,19,26-27H,11H2,1-6H3/b21-12-.

What are the key properties of tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate?

tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate has a molecular weight of 435.52 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-2,3-dihydro-1H-indol-4-yl] carbonate is sourced from PubChem (CID 89073383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).