1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate

C22H29NO6 — CID 171801666

IUPAC1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate
SMILESCOC(=O)c1ccc2cc(CCOC3CCCCO3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H29NO6/c1-22(2,3)29-21(25)23-17(10-12-28-19-7-5-6-11-27-19)13-15-8-9-16(14-18(15)23)20(24)26-4/h8-9,13-14,19H,5-7,10-12H2,1-4H3
InChIKeyGVCCLAUJGQIMIM-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.30
Rot. Bonds5

About 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate (PubChem CID 171801666) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate
PubChem CID171801666
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate
SMILESCOC(=O)c1ccc2cc(CCOC3CCCCO3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C22H29NO6/c1-22(2,3)29-21(25)23-17(10-12-28-19-7-5-6-11-27-19)13-15-8-9-16(14-18(15)23)20(24)26-4/h8-9,13-14,19H,5-7,10-12H2,1-4H3
InChIKeyGVCCLAUJGQIMIM-UHFFFAOYSA-N
XLogP4.30
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(oxan-2-yloxy)ethyl]-1H-indole-5-carboxylate
CID 66670956
methyl 7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(oxan-2-yloxymethyl)indol-6-yl]methyl]-8-oxo-2,7-naphthyridine-4-carboxylate
CID 171801742
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
CID 122582493
methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408
methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
CID 10022678
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
CID 10941543
methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate
CID 171845799
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate (CID 171801666) is 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate is COC(=O)c1ccc2cc(CCOC3CCCCO3)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate?
The InChIKey is GVCCLAUJGQIMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-22(2,3)29-21(25)23-17(10-12-28-19-7-5-6-11-27-19)13-15-8-9-16(14-18(15)23)20(24)26-4/h8-9,13-14,19H,5-7,10-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 2-[2-(oxan-2-yloxy)ethyl]indole-1,6-dicarboxylate is sourced from PubChem (CID 171801666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).