tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate

C27H33N3O5 — CID 71122439

About tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 71122439) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate
• PubChem CID: 71122439
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate
• SMILES: COC1=CC(C2Cc3cc(OC)c(OC)cc3N2C(=O)OC(C)(C)C)=N/C1=C\c1[nH]c(C)cc1C
• InChI: InChI=1S/C27H33N3O5/c1-15-9-16(2)28-18(15)12-20-23(32-6)13-19(29-20)22-10-17-11-24(33-7)25(34-8)14-21(17)30(22)26(31)35-27(3,4)5/h9,11-14,22,28H,10H2,1-8H3/b20-12-
• InChIKey: ILJQPFVYYKOCRS-NDENLUEZSA-N
• XLogP: 5.34
• TPSA: 85.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate (CID 71122439) is tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate is COC1=CC(C2Cc3cc(OC)c(OC)cc3N2C(=O)OC(C)(C)C)=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]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate?

The InChIKey is ILJQPFVYYKOCRS-NDENLUEZSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-15-9-16(2)28-18(15)12-20-23(32-6)13-19(29-20)22-10-17-11-24(33-7)25(34-8)14-21(17)30(22)26(31)35-27(3,4)5/h9,11-14,22,28H,10H2,1-8H3/b20-12-.

What are the key properties of tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate?

tert-butyl 2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-yl]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 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]-5,6-dimethoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 71122439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).