tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate

C23H28N2O3 — CID 122496564

IUPACtert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
SMILESCCCCN[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H28N2O3/c1-5-6-16-24-23(17-12-8-7-9-13-17)18-14-10-11-15-19(18)25(20(23)26)21(27)28-22(2,3)4/h7-15,24H,5-6,16H2,1-4H3/t23-/m1/s1
InChIKeyZTUKMGUGPINDFR-HSZRJFAPSA-N
MW380.49 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate

tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 122496564) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
PubChem CID122496564
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
SMILESCCCCN[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H28N2O3/c1-5-6-16-24-23(17-12-8-7-9-13-17)18-14-10-11-15-19(18)25(20(23)26)21(27)28-22(2,3)4/h7-15,24H,5-6,16H2,1-4H3/t23-/m1/s1
InChIKeyZTUKMGUGPINDFR-HSZRJFAPSA-N
XLogP4.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
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-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate
CID 162678728
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-(4-chlorophenyl)-2-oxo-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236029
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3S)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488063
tert-butyl (3R)-3-(3,5-dimethylphenyl)-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 102488062
tert-butyl (3S)-3-(3-chlorophenyl)-2-oxo-3-(3-oxobutyl)indole-1-carboxylate
CID 164676854

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate (CID 122496564) is tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate is CCCCN[C@@]1(c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is ZTUKMGUGPINDFR-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-5-6-16-24-23(17-12-8-7-9-13-17)18-14-10-11-15-19(18)25(20(23)26)21(27)28-22(2,3)4/h7-15,24H,5-6,16H2,1-4H3/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 122496564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).