tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate

C22H24N2O4 — CID 102584446

IUPACtert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCNC(=O)C[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C22H24N2O4/c1-21(2,3)28-20(27)24-17-13-9-8-12-16(17)22(19(24)26,14-18(25)23-4)15-10-6-5-7-11-15/h5-13H,14H2,1-4H3,(H,23,25)/t22-/m0/s1
InChIKeyQDMLKDOQDMNHQR-QFIPXVFZSA-N
MW380.44 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 102584446) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
PubChem CID102584446
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nametert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCNC(=O)C[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C22H24N2O4/c1-21(2,3)28-20(27)24-17-13-9-8-12-16(17)22(19(24)26,14-18(25)23-4)15-10-6-5-7-11-15/h5-13H,14H2,1-4H3,(H,23,25)/t22-/m0/s1
InChIKeyQDMLKDOQDMNHQR-QFIPXVFZSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4-methylphenyl)-2-oxo-3-(3-oxopropyl)indole-1-carboxylate
CID 164678521
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
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 (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
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 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-[2-(benzenesulfonyl)ethyl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 56840078
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate (CID 102584446) is tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate is CNC(=O)C[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is QDMLKDOQDMNHQR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-21(2,3)28-20(27)24-17-13-9-8-12-16(17)22(19(24)26,14-18(25)23-4)15-10-6-5-7-11-15/h5-13H,14H2,1-4H3,(H,23,25)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 102584446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).