tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate

C34H39N3O4 — CID 123307839

About tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate

tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate (PubChem CID 123307839) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
• PubChem CID: 123307839
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
• SMILES: C=CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)CCN(Cc4ccccc4)C2N3C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H39N3O4/c1-7-23(2)25-13-15-26(16-14-25)35-31(38)40-27-17-18-29-28(21-27)34(6)19-20-36(22-24-11-9-8-10-12-24)30(34)37(29)32(39)41-33(3,4)5/h7-18,21,23,30H,1,19-20,22H2,2-6H3,(H,35,38)
• InChIKey: MXZXWISAHHEZKE-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?

The IUPAC name of tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate (CID 123307839) is tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate.

What is the SMILES notation for tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?

The canonical SMILES for tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate is C=CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)CCN(Cc4ccccc4)C2N3C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?

The InChIKey is MXZXWISAHHEZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-7-23(2)25-13-15-26(16-14-25)35-31(38)40-27-17-18-29-28(21-27)34(6)19-20-36(22-24-11-9-8-10-12-24)30(34)37(29)32(39)41-33(3,4)5/h7-18,21,23,30H,1,19-20,22H2,2-6H3,(H,35,38).

What are the key properties of tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate?

tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-benzyl-7-[(4-but-3-en-2-ylphenyl)carbamoyloxy]-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate is sourced from PubChem (CID 123307839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).