tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C29H34Cl2N2O6 — CID 86661762

About tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 86661762) has the molecular formula C29H34Cl2N2O6 and a molecular weight of 577.51 g/mol. Its IUPAC name is tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• PubChem CID: 86661762
• Molecular Formula: C29H34Cl2N2O6
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.18
• IUPAC Name: tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(CN2CCc3cc(OCc4cc5c(Cl)cc(Cl)cc5o4)ccc32)COC(C)(C)OC1
• InChI: InChI=1S/C29H34Cl2N2O6/c1-27(2,3)39-26(34)32-29(16-36-28(4,5)37-17-29)15-33-9-8-18-10-20(6-7-24(18)33)35-14-21-13-22-23(31)11-19(30)12-25(22)38-21/h6-7,10-13H,8-9,14-17H2,1-5H3,(H,32,34)
• InChIKey: HIADQWKHYPBAQZ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 82.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 86661762) is tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)NC1(CN2CCc3cc(OCc4cc5c(Cl)cc(Cl)cc5o4)ccc32)COC(C)(C)OC1.

What is the InChIKey of tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The InChIKey is HIADQWKHYPBAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O6/c1-27(2,3)39-26(34)32-29(16-36-28(4,5)37-17-29)15-33-9-8-18-10-20(6-7-24(18)33)35-14-21-13-22-23(31)11-19(30)12-25(22)38-21/h6-7,10-13H,8-9,14-17H2,1-5H3,(H,32,34).

What are the key properties of tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 577.51 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 86661762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).