tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate

C24H27NO4 — CID 164679025

IUPACtert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
SMILESCC(=O)CC[C@@]1(c2ccc(C)cc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C24H27NO4/c1-16-10-12-18(13-11-16)24(15-14-17(2)26)19-8-6-7-9-20(19)25(21(24)27)22(28)29-23(3,4)5/h6-13H,14-15H2,1-5H3/t24-/m0/s1
InChIKeyDBNWLRWYNIXUSE-DEOSSOPVSA-N
MW393.48 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate

tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate (PubChem CID 164679025) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
PubChem CID164679025
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nametert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
SMILESCC(=O)CC[C@@]1(c2ccc(C)cc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C24H27NO4/c1-16-10-12-18(13-11-16)24(15-14-17(2)26)19-8-6-7-9-20(19)25(21(24)27)22(28)29-23(3,4)5/h6-13H,14-15H2,1-5H3/t24-/m0/s1
InChIKeyDBNWLRWYNIXUSE-DEOSSOPVSA-N
XLogP4.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-naphthalen-2-yl-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 101471851
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
CID 102129823
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
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 (3R)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488062
tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063
tert-butyl (3R)-3-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 56840078

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate (CID 164679025) is tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate is CC(=O)CC[C@@]1(c2ccc(C)cc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate?
The InChIKey is DBNWLRWYNIXUSE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27NO4/c1-16-10-12-18(13-11-16)24(15-14-17(2)26)19-8-6-7-9-20(19)25(21(24)27)22(28)29-23(3,4)5/h6-13H,14-15H2,1-5H3/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate?
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate is sourced from PubChem (CID 164679025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).