tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C30H38FN3O6 — CID 91441709

About tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 91441709) has the molecular formula C30H38FN3O6 and a molecular weight of 555.65 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 91441709
• Molecular Formula: C30H38FN3O6
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.27
• IUPAC Name: tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
• InChI: InChI=1S/C30H38FN3O6/c1-16-24(15-22-21-12-18(31)8-9-23(21)34-27(22)36)33-17(2)26(16)28(37)32-11-10-19-13-20(39-30(6,7)38-19)14-25(35)40-29(3,4)5/h8-9,12,15,19-20,33H,10-11,13-14H2,1-7H3,(H,32,37)(H,34,36)/t19-,20-/m1/s1
• InChIKey: WKVUXDQIMUOAJN-WOJBJXKFSA-N
• XLogP: 5.03
• TPSA: 118.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 91441709) is tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.

What is the InChIKey of tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is WKVUXDQIMUOAJN-WOJBJXKFSA-N. The full InChI is InChI=1S/C30H38FN3O6/c1-16-24(15-22-21-12-18(31)8-9-23(21)34-27(22)36)33-17(2)26(16)28(37)32-11-10-19-13-20(39-30(6,7)38-19)14-25(35)40-29(3,4)5/h8-9,12,15,19-20,33H,10-11,13-14H2,1-7H3,(H,32,37)(H,34,36)/t19-,20-/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 555.65 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6R)-6-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 91441709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).