tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate

C31H36BrNO5 — CID 72544329

IUPACtert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
SMILESCOc1ccc(COCCC2CN(C(=O)OC(C)(C)C)c3c(C)c(OCc4ccccc4)cc(Br)c32)cc1
InChIInChI=1S/C31H36BrNO5/c1-21-27(37-20-22-9-7-6-8-10-22)17-26(32)28-24(18-33(29(21)28)30(34)38-31(2,3)4)15-16-36-19-23-11-13-25(35-5)14-12-23/h6-14,17,24H,15-16,18-20H2,1-5H3
InChIKeyVUWWCZWBMDCOFA-UHFFFAOYSA-N
MW582.54 g/mol
LogP7.79
Rot. Bonds9

About tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate

tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 72544329) has the molecular formula C31H36BrNO5 and a molecular weight of 582.54 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
PubChem CID72544329
Molecular FormulaC31H36BrNO5
Molecular Weight582.54 g/mol
Exact Mass581.18
IUPAC Nametert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
SMILESCOc1ccc(COCCC2CN(C(=O)OC(C)(C)C)c3c(C)c(OCc4ccccc4)cc(Br)c32)cc1
InChIInChI=1S/C31H36BrNO5/c1-21-27(37-20-22-9-7-6-8-10-22)17-26(32)28-24(18-33(29(21)28)30(34)38-31(2,3)4)15-16-36-19-23-11-13-25(35-5)14-12-23/h6-14,17,24H,15-16,18-20H2,1-5H3
InChIKeyVUWWCZWBMDCOFA-UHFFFAOYSA-N
XLogP7.79
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (CID 72544329) is tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is COc1ccc(COCCC2CN(C(=O)OC(C)(C)C)c3c(C)c(OCc4ccccc4)cc(Br)c32)cc1.
What is the InChIKey of tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is VUWWCZWBMDCOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrNO5/c1-21-27(37-20-22-9-7-6-8-10-22)17-26(32)28-24(18-33(29(21)28)30(34)38-31(2,3)4)15-16-36-19-23-11-13-25(35-5)14-12-23/h6-14,17,24H,15-16,18-20H2,1-5H3.
What are the key properties of tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?
tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 582.54 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 72544329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).