tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate

C26H23N3O4 — CID 11166603

IUPACtert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate
SMILESCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2cn(C(=O)OC(C)(C)C)c3ccccc23)C1=O
InChIInChI=1S/C26H23N3O4/c1-26(2,3)33-25(32)29-14-18(16-10-6-8-12-20(16)29)22-21(23(30)28(4)24(22)31)17-13-27-19-11-7-5-9-15(17)19/h5-14,27H,1-4H3
InChIKeyJOKUANVZEPBCJI-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.82
Rot. Bonds2

About tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate

tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate (PubChem CID 11166603) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate
PubChem CID11166603
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Nametert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate
SMILESCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2cn(C(=O)OC(C)(C)C)c3ccccc23)C1=O
InChIInChI=1S/C26H23N3O4/c1-26(2,3)33-25(32)29-14-18(16-10-6-8-12-20(16)29)22-21(23(30)28(4)24(22)31)17-13-27-19-11-7-5-9-15(17)19/h5-14,27H,1-4H3
InChIKeyJOKUANVZEPBCJI-UHFFFAOYSA-N
XLogP4.82
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[1-methyl-2,5-dioxo-4-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]pyrrol-3-yl]indole-1-carboxylate
CID 101126554
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-phenylethyl)indol-3-yl]pyrrole-2,5-dione
CID 148910370
2-[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]ethoxy]ethyl acetate
CID 102019849
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrrole-2,5-dione
CID 25215540
methyl (2S)-2-[[2-[3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-3-methylbutanoate
CID 46933956
3-(1H-indol-3-yl)-4-(1-methylindol-3-yl)furan-2,5-dione
CID 14855714
tert-butyl 3-(2-methyl-1,3-oxazol-5-yl)indole-1-carboxylate
CID 10979418
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 68558194
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate (CID 11166603) is tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate is CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2cn(C(=O)OC(C)(C)C)c3ccccc23)C1=O.
What is the InChIKey of tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate?
The InChIKey is JOKUANVZEPBCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-26(2,3)33-25(32)29-14-18(16-10-6-8-12-20(16)29)22-21(23(30)28(4)24(22)31)17-13-27-19-11-7-5-9-15(17)19/h5-14,27H,1-4H3.
What are the key properties of tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate?
tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1H-indol-3-yl)-1-methyl-2,5-dioxopyrrol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 11166603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).