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

C23H24ClNO4 — CID 164676854

IUPACtert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
SMILESCC(=O)CC[C@@]1(c2cccc(Cl)c2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H24ClNO4/c1-15(26)12-13-23(16-8-7-9-17(24)14-16)18-10-5-6-11-19(18)25(20(23)27)21(28)29-22(2,3)4/h5-11,14H,12-13H2,1-4H3/t23-/m0/s1
InChIKeyXXCSFJZXWQAKGS-QHCPKHFHSA-N
MW413.90 g/mol
LogP5.28
Rot. Bonds4

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

tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate (PubChem CID 164676854) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
PubChem CID164676854
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Nametert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
SMILESCC(=O)CC[C@@]1(c2cccc(Cl)c2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H24ClNO4/c1-15(26)12-13-23(16-8-7-9-17(24)14-16)18-10-5-6-11-19(18)25(20(23)27)21(28)29-22(2,3)4/h5-11,14H,12-13H2,1-4H3/t23-/m0/s1
InChIKeyXXCSFJZXWQAKGS-QHCPKHFHSA-N
XLogP5.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.28
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-oxobutyl)indole-1-carboxylate
CID 164679025
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-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl (3R)-3-[2,2-bis(diethoxyphosphoryl)ethyl]-6-chloro-2-oxo-3-phenylindole-1-carboxylate
CID 70676286
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl (3S)-3-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
CID 102488073
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate (CID 164676854) is tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate is CC(=O)CC[C@@]1(c2cccc(Cl)c2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate?
The InChIKey is XXCSFJZXWQAKGS-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-15(26)12-13-23(16-8-7-9-17(24)14-16)18-10-5-6-11-19(18)25(20(23)27)21(28)29-22(2,3)4/h5-11,14H,12-13H2,1-4H3/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate?
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate has a molecular weight of 413.90 g/mol, XLogP of 5.28, 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-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate is sourced from PubChem (CID 164676854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).