tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C32H35N3O6 — CID 163698946

About tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 163698946) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 163698946
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ncccc12)NC(=O)OCC1C2=C(C=CCC2C)c2ccccc21
• InChI: InChI=1S/C32H35N3O6/c1-19-10-8-13-24-22-11-6-7-12-23(22)25(27(19)24)18-40-30(37)34-26(29(36)39-5)16-20-17-35(31(38)41-32(2,3)4)28-21(20)14-9-15-33-28/h6-9,11-15,17,19,25-26H,10,16,18H2,1-5H3,(H,34,37)
• InChIKey: JZHOBZGEQHCCTP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 163698946) is tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate is COC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ncccc12)NC(=O)OCC1C2=C(C=CCC2C)c2ccccc21.

What is the InChIKey of tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is JZHOBZGEQHCCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-19-10-8-13-24-22-11-6-7-12-23(22)25(27(19)24)18-40-30(37)34-26(29(36)39-5)16-20-17-35(31(38)41-32(2,3)4)28-21(20)14-9-15-33-28/h6-9,11-15,17,19,25-26H,10,16,18H2,1-5H3,(H,34,37).

What are the key properties of tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-methoxy-2-[(1-methyl-2,9-dihydro-1H-fluoren-9-yl)methoxycarbonylamino]-3-oxopropyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 163698946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).