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

C23H25NO4 — CID 164678521

IUPACtert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
SMILESCc1ccc([C@]2(CCC=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C23H25NO4/c1-16-10-12-17(13-11-16)23(14-7-15-25)18-8-5-6-9-19(18)24(20(23)26)21(27)28-22(2,3)4/h5-6,8-13,15H,7,14H2,1-4H3/t23-/m0/s1
InChIKeyNIXPKCRPVJMWQE-QHCPKHFHSA-N
MW379.46 g/mol
LogP4.54
Rot. Bonds4

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

tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate (PubChem CID 164678521) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
PubChem CID164678521
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Nametert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
SMILESCc1ccc([C@]2(CCC=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1
InChIInChI=1S/C23H25NO4/c1-16-10-12-17(13-11-16)23(14-7-15-25)18-8-5-6-9-19(18)24(20(23)26)21(27)28-22(2,3)4/h5-6,8-13,15H,7,14H2,1-4H3/t23-/m0/s1
InChIKeyNIXPKCRPVJMWQE-QHCPKHFHSA-N
XLogP4.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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 3-naphthalen-2-yl-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 101471851
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)-3-(4-methylphenyl)-2-oxoindole-1-carboxylate
CID 102129823
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl (3R)-3-buta-2,3-dienyl-3-(4-methoxy-2-methylphenyl)-2-oxoindole-1-carboxylate
CID 166807817
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-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate (CID 164678521) is tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate is Cc1ccc([C@]2(CCC=O)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1.
What is the InChIKey of tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate?
The InChIKey is NIXPKCRPVJMWQE-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16-10-12-17(13-11-16)23(14-7-15-25)18-8-5-6-9-19(18)24(20(23)26)21(27)28-22(2,3)4/h5-6,8-13,15H,7,14H2,1-4H3/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate?
tert-butyl (3S)-3-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.54, 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-oxopropyl)indole-1-carboxylate is sourced from PubChem (CID 164678521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).