tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate

C30H28N2O5 — CID 139259437

IUPACtert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCc1cccc(N2C(=O)C[C@@H](C3(c4ccccc4)C(=O)N(C(=O)OC(C)(C)C)c4ccccc43)C2=O)c1
InChIInChI=1S/C30H28N2O5/c1-19-11-10-14-21(17-19)31-25(33)18-23(26(31)34)30(20-12-6-5-7-13-20)22-15-8-9-16-24(22)32(27(30)35)28(36)37-29(2,3)4/h5-17,23H,18H2,1-4H3/t23-,30?/m1/s1
InChIKeyPITMHHSNLAYPHK-ZCQJSQKNSA-N
MW496.56 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate

tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate (PubChem CID 139259437) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
PubChem CID139259437
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Nametert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
SMILESCc1cccc(N2C(=O)C[C@@H](C3(c4ccccc4)C(=O)N(C(=O)OC(C)(C)C)c4ccccc43)C2=O)c1
InChIInChI=1S/C30H28N2O5/c1-19-11-10-14-21(17-19)31-25(33)18-23(26(31)34)30(20-12-6-5-7-13-20)22-15-8-9-16-24(22)32(27(30)35)28(36)37-29(2,3)4/h5-17,23H,18H2,1-4H3/t23-,30?/m1/s1
InChIKeyPITMHHSNLAYPHK-ZCQJSQKNSA-N
XLogP5.14
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl 3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 139259490
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
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 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate
CID 139259484
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
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-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate (CID 139259437) is tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate is Cc1cccc(N2C(=O)C[C@@H](C3(c4ccccc4)C(=O)N(C(=O)OC(C)(C)C)c4ccccc43)C2=O)c1.
What is the InChIKey of tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate?
The InChIKey is PITMHHSNLAYPHK-ZCQJSQKNSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-19-11-10-14-21(17-19)31-25(33)18-23(26(31)34)30(20-12-6-5-7-13-20)22-15-8-9-16-24(22)32(27(30)35)28(36)37-29(2,3)4/h5-17,23H,18H2,1-4H3/t23-,30?/m1/s1.
What are the key properties of tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate?
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate is sourced from PubChem (CID 139259437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).