tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate

C27H29ClN2O5 — CID 139259484

IUPACtert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate
SMILESCc1ccc2c(c1)C(C(C)C)([C@@H]1CC(=O)N(c3ccc(Cl)cc3)C1=O)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H29ClN2O5/c1-15(2)27(20-14-22(31)29(23(20)32)18-10-8-17(28)9-11-18)19-13-16(3)7-12-21(19)30(24(27)33)25(34)35-26(4,5)6/h7-13,15,20H,14H2,1-6H3/t20-,27?/m1/s1
InChIKeyWQRJPUPKHWNRET-ACVCQEAVSA-N
MW496.99 g/mol
LogP5.40
Rot. Bonds3

About tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate

tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate (PubChem CID 139259484) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate
PubChem CID139259484
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC Nametert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate
SMILESCc1ccc2c(c1)C(C(C)C)([C@@H]1CC(=O)N(c3ccc(Cl)cc3)C1=O)C(=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H29ClN2O5/c1-15(2)27(20-14-22(31)29(23(20)32)18-10-8-17(28)9-11-18)19-13-16(3)7-12-21(19)30(24(27)33)25(34)35-26(4,5)6/h7-13,15,20H,14H2,1-6H3/t20-,27?/m1/s1
InChIKeyWQRJPUPKHWNRET-ACVCQEAVSA-N
XLogP5.40
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.40
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)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-5-fluoro-2-oxo-3-phenylindole-1-carboxylate
CID 139259450
tert-butyl 3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259435
tert-butyl 3-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 139259437
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 (3S)-5-methyl-2-oxo-3-phenyl-3-phenylsulfanylindole-1-carboxylate
CID 132530946
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
CID 102488073
tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate
CID 18516358
tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 134848064
tert-butyl (3S)-5-methyl-2-oxo-3-phenyl-3-(trifluoromethylsulfanyl)indole-1-carboxylate
CID 102236027
tert-butyl (1R,2S)-2-[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 174159244
tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
CID 139259427
tert-butyl (3R,3'R,5'R)-5-chloro-4',4'-dicyano-1'-hydroxy-2-oxo-3',5'-diphenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 155932288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate (CID 139259484) is tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate is Cc1ccc2c(c1)C(C(C)C)([C@@H]1CC(=O)N(c3ccc(Cl)cc3)C1=O)C(=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate?
The InChIKey is WQRJPUPKHWNRET-ACVCQEAVSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-15(2)27(20-14-22(31)29(23(20)32)18-10-8-17(28)9-11-18)19-13-16(3)7-12-21(19)30(24(27)33)25(34)35-26(4,5)6/h7-13,15,20H,14H2,1-6H3/t20-,27?/m1/s1.
What are the key properties of tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate?
tert-butyl 3-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate has a molecular weight of 496.99 g/mol, XLogP of 5.40, 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-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-5-methyl-2-oxo-3-propan-2-ylindole-1-carboxylate is sourced from PubChem (CID 139259484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).