tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate

C22H25BrN2O4 — CID 157407969

IUPACtert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)OC(C)(C)C)c3cc(Br)ccc32)C1
InChIInChI=1S/C22H25BrN2O4/c1-5-20(27)25-10-14(11-25)8-16(26)12-24-13-18(21(28)29-22(2,3)4)17-9-15(23)6-7-19(17)24/h5-7,9,13-14H,1,8,10-12H2,2-4H3
InChIKeyOYCRQCGXDICZGO-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate

tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate (PubChem CID 157407969) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate
PubChem CID157407969
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Nametert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)OC(C)(C)C)c3cc(Br)ccc32)C1
InChIInChI=1S/C22H25BrN2O4/c1-5-20(27)25-10-14(11-25)8-16(26)12-24-13-18(21(28)29-22(2,3)4)17-9-15(23)6-7-19(17)24/h5-7,9,13-14H,1,8,10-12H2,2-4H3
InChIKeyOYCRQCGXDICZGO-UHFFFAOYSA-N
XLogP3.96
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate with MolForge

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Related Compounds

Methyl 5-bromo-1H-indole-3-carboxylate
CID 285091
Methyl 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carboxylate
CID 2949967
Methyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indole-3-carboxylate
CID 3155647
Methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
Methyl 5-bromo-1-methyl-1H-indole-3-carboxylate
CID 8027184
methyl 1-(3-bromobenzoyl)-1H-indole-3-carboxylate
CID 5204620
Methyl 1-benzoyl-1H-indole-3-carboxylate
CID 706990
dimethyl 1H-indole-1,3-dicarboxylate
CID 747462
methyl 1-[2-(1-azepanyl)-2-oxoethyl]-1H-indole-3-carboxylate
CID 848122
methyl 1-{2-[4-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}-1H-indole-3-carboxylate
CID 1088979
US11053226, Example 138
CID 146630504
US11053226, Example 103
CID 146631215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate?
The IUPAC name of tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate (CID 157407969) is tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate is C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)OC(C)(C)C)c3cc(Br)ccc32)C1.
What is the InChIKey of tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate?
The InChIKey is OYCRQCGXDICZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-5-20(27)25-10-14(11-25)8-16(26)12-24-13-18(21(28)29-22(2,3)4)17-9-15(23)6-7-19(17)24/h5-7,9,13-14H,1,8,10-12H2,2-4H3.
What are the key properties of tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate?
tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate is sourced from PubChem (CID 157407969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).