2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate

C18H23NO4 — CID 140971272

IUPAC2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
SMILESCCCCOC(=O)n1c(C(=O)OC(C)(C)C)cc2ccccc21
InChIInChI=1S/C18H23NO4/c1-5-6-11-22-17(21)19-14-10-8-7-9-13(14)12-15(19)16(20)23-18(2,3)4/h7-10,12H,5-6,11H2,1-4H3
InChIKeyVVYGZHPPQARGCF-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.38
Rot. Bonds4

About 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate

2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate (PubChem CID 140971272) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
PubChem CID140971272
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
SMILESCCCCOC(=O)n1c(C(=O)OC(C)(C)C)cc2ccccc21
InChIInChI=1S/C18H23NO4/c1-5-6-11-22-17(21)19-14-10-8-7-9-13(14)12-15(19)16(20)23-18(2,3)4/h7-10,12H,5-6,11H2,1-4H3
InChIKeyVVYGZHPPQARGCF-UHFFFAOYSA-N
XLogP4.38
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate
CID 15506167
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
butyl 2-(chloromethyl)benzimidazole-1-carboxylate
CID 69157266
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
CID 174717062
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
1-(2-octylindol-1-yl)ethanone
CID 16726259

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate (CID 140971272) is 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate is CCCCOC(=O)n1c(C(=O)OC(C)(C)C)cc2ccccc21.
What is the InChIKey of 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate?
The InChIKey is VVYGZHPPQARGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-6-11-22-17(21)19-14-10-8-7-9-13(14)12-15(19)16(20)23-18(2,3)4/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate has a molecular weight of 317.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate is sourced from PubChem (CID 140971272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).