tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate

C29H26N2O4 — CID 101493337

IUPACtert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)[nH]c2ccccc12
InChIInChI=1S/C29H26N2O4/c1-29(2,3)35-28(34)24-21-15-9-10-16-22(21)30-25(24)23(17-18-11-5-4-6-12-18)31-26(32)19-13-7-8-14-20(19)27(31)33/h4-16,23,30H,17H2,1-3H3
InChIKeyXWDWZRSYFFOFGB-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.70
Rot. Bonds5

About tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate

tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate (PubChem CID 101493337) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate
PubChem CID101493337
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Nametert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)[nH]c2ccccc12
InChIInChI=1S/C29H26N2O4/c1-29(2,3)35-28(34)24-21-15-9-10-16-22(21)30-25(24)23(17-18-11-5-4-6-12-18)31-26(32)19-13-7-8-14-20(19)27(31)33/h4-16,23,30H,17H2,1-3H3
InChIKeyXWDWZRSYFFOFGB-UHFFFAOYSA-N
XLogP5.70
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tropisetron
CID 656665
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
[2-oxo-2-(1-phenylethylamino)ethyl] 1H-indole-3-carboxylate
CID 16339991
1-Oxo-3-phenyl-2-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-2,9-dihydro-1H-beta-carboline-8-carboxylic acid methyl ester
CID 10052622
1H-indol-3-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 15952030
(1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 15953022
ethyl 5-[(Z)-[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 117889747
7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(3-oxo-1H-isoindol-2-yl)phenyl]-9H-carbazole-1-carboxamide
CID 141622014
tert-butyl 2-({3-[(tert-butoxy)carbonyl]-1-methyl-1H-indol-2-yl}diselanyl)-1-methyl-1H-indole-3-carboxylate
CID 5328098
methyl 4-[3-acetyl-4-hydroxy-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 90035858
1-Cyclohexylcarbamoylmethyl-1H-indole-3-carboxylic acid methyl ester
CID 645611
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 2063311

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate (CID 101493337) is tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate is CC(C)(C)OC(=O)c1c(C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)[nH]c2ccccc12.
What is the InChIKey of tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate?
The InChIKey is XWDWZRSYFFOFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-29(2,3)35-28(34)24-21-15-9-10-16-22(21)30-25(24)23(17-18-11-5-4-6-12-18)31-26(32)19-13-7-8-14-20(19)27(31)33/h4-16,23,30H,17H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate?
tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 101493337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).