1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate

C57H61N3O13 — CID 162189039

IUPAC1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(O)cccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2c(OCc3ccccc3)cccc2[nH]1.CCOC(=O)c1cc2c(OCc3ccccc3)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C23H25NO5.C18H17NO3.C16H19NO5/c1-5-27-21(25)19-14-17-18(24(19)22(26)29-23(2,3)4)12-9-13-20(17)28-15-16-10-7-6-8-11-16;1-2-21-18(20)16-11-14-15(19-16)9-6-10-17(14)22-12-13-7-4-3-5-8-13;1-5-21-14(19)12-9-10-11(7-6-8-13(10)18)17(12)15(20)22-16(2,3)4/h6-14H,5,15H2,1-4H3;3-11,19H,2,12H2,1H3;6-9,18H,5H2,1-4H3
InChIKeyZQAYRYULTNPTFN-UHFFFAOYSA-N
MW996.12 g/mol
LogP12.41
Rot. Bonds12

About 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate

1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate (PubChem CID 162189039) has the molecular formula C57H61N3O13 and a molecular weight of 996.12 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate
PubChem CID162189039
Molecular FormulaC57H61N3O13
Molecular Weight996.12 g/mol
Exact Mass995.42
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(O)cccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2c(OCc3ccccc3)cccc2[nH]1.CCOC(=O)c1cc2c(OCc3ccccc3)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C23H25NO5.C18H17NO3.C16H19NO5/c1-5-27-21(25)19-14-17-18(24(19)22(26)29-23(2,3)4)12-9-13-20(17)28-15-16-10-7-6-8-11-16;1-2-21-18(20)16-11-14-15(19-16)9-6-10-17(14)22-12-13-7-4-3-5-8-13;1-5-21-14(19)12-9-10-11(7-6-8-13(10)18)17(12)15(20)22-16(2,3)4/h6-14H,5,15H2,1-4H3;3-11,19H,2,12H2,1H3;6-9,18H,5H2,1-4H3
InChIKeyZQAYRYULTNPTFN-UHFFFAOYSA-N
XLogP12.41
TPSA195.84 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.12
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

4-(benzyloxy)-1H-indole-2-carboxylic acid
CID 2735497
4-ethoxy-1H-indole-2-carboxylic acid
CID 4203428
methyl 4-butoxy-1H-indole-2-carboxylate
CID 17389587
4-(prop-2-en-1-yloxy)-1H-indole-2-carboxylic acid
CID 16227808
Ethyl 4-(phenylmethoxy)-1H-indole-2-carboxylate
CID 119707
methyl 4-(cyclohexylmethoxy)-1H-indole-2-carboxylate
CID 90682241
4-(Benzyloxy)-6-fluoro-1H-indole-2-carboxylic acid
CID 10541103
methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate
CID 10709261
methyl 7-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate
CID 10827991
4-(3-Fluoro-phenoxy)-1H-indole-2-carboxylic acid ethyl ester
CID 66841292
4-(3,5-Difluoro-phenoxy)-1H-indole-2-carboxylic acid ethyl ester
CID 66841428
4-(4-Fluoro-phenoxy)-1H-indole-2-carboxylic acid ethyl ester
CID 66841591

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate (CID 162189039) is 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(O)cccc2n1C(=O)OC(C)(C)C.CCOC(=O)c1cc2c(OCc3ccccc3)cccc2[nH]1.CCOC(=O)c1cc2c(OCc3ccccc3)cccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate?
The InChIKey is ZQAYRYULTNPTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5.C18H17NO3.C16H19NO5/c1-5-27-21(25)19-14-17-18(24(19)22(26)29-23(2,3)4)12-9-13-20(17)28-15-16-10-7-6-8-11-16;1-2-21-18(20)16-11-14-15(19-16)9-6-10-17(14)22-12-13-7-4-3-5-8-13;1-5-21-14(19)12-9-10-11(7-6-8-13(10)18)17(12)15(20)22-16(2,3)4/h6-14H,5,15H2,1-4H3;3-11,19H,2,12H2,1H3;6-9,18H,5H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate?
1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate has a molecular weight of 996.12 g/mol, XLogP of 12.41, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-hydroxyindole-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl 4-phenylmethoxyindole-1,2-dicarboxylate;ethyl 4-phenylmethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 162189039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).