tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate

C25H27NO4 — CID 166807817

IUPACtert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate
SMILESC=C=CC[C@]1(c2ccc(OC)cc2C)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H27NO4/c1-7-8-15-25(19-14-13-18(29-6)16-17(19)2)20-11-9-10-12-21(20)26(22(25)27)23(28)30-24(3,4)5/h8-14,16H,1,15H2,2-6H3/t25-/m1/s1
InChIKeyMPMFMIFLCSHGGD-RUZDIDTESA-N
MW405.49 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate

tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate (PubChem CID 166807817) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate
PubChem CID166807817
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Nametert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate
SMILESC=C=CC[C@]1(c2ccc(OC)cc2C)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H27NO4/c1-7-8-15-25(19-14-13-18(29-6)16-17(19)2)20-11-9-10-12-21(20)26(22(25)27)23(28)30-24(3,4)5/h8-14,16H,1,15H2,2-6H3/t25-/m1/s1
InChIKeyMPMFMIFLCSHGGD-RUZDIDTESA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-[(3-methoxyphenyl)methyl]-2-oxoindole-1-carboxylate
CID 102129830
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164679025
tert-butyl 3-naphthalen-2-yl-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 101471851
tert-butyl (3S)-5-methoxy-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 102488067
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl (3S)-5-methoxy-3-methyl-2-oxo-3-(3-thiophen-2-ylprop-2-ynyl)indole-1-carboxylate
CID 162678745
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate
CID 72662430
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate (CID 166807817) is tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate is C=C=CC[C@]1(c2ccc(OC)cc2C)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate?
The InChIKey is MPMFMIFLCSHGGD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27NO4/c1-7-8-15-25(19-14-13-18(29-6)16-17(19)2)20-11-9-10-12-21(20)26(22(25)27)23(28)30-24(3,4)5/h8-14,16H,1,15H2,2-6H3/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate?
tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 166807817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).