9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate

C21H27NO6 — CID 102220754

IUPAC9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](OCC)Oc2c1c1ccccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6/c1-6-25-16-12-14(19(23)26-7-2)17-13-10-8-9-11-15(13)22(18(17)27-16)20(24)28-21(3,4)5/h8-11,14,16H,6-7,12H2,1-5H3/t14-,16-/m0/s1
InChIKeyDDVWKKYJPSVTAL-HOCLYGCPSA-N
MW389.45 g/mol
LogP4.22
Rot. Bonds4

About 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate

9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate (PubChem CID 102220754) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate
PubChem CID102220754
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](OCC)Oc2c1c1ccccc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6/c1-6-25-16-12-14(19(23)26-7-2)17-13-10-8-9-11-15(13)22(18(17)27-16)20(24)28-21(3,4)5/h8-11,14,16H,6-7,12H2,1-5H3/t14-,16-/m0/s1
InChIKeyDDVWKKYJPSVTAL-HOCLYGCPSA-N
XLogP4.22
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-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

4-O-benzyl 9-O-tert-butyl (2S,4S)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate
CID 102220761
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 73055227
1-O-tert-butyl 2-O-ethyl 3-(2-ethoxy-2-oxoethyl)indole-1,2-dicarboxylate
CID 59409118
tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
CID 51356521
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
ethyl 4-acetyl-2-cyclohexyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 72702213

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate (CID 102220754) is 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](OCC)Oc2c1c1ccccc1n2C(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate?
The InChIKey is DDVWKKYJPSVTAL-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H27NO6/c1-6-25-16-12-14(19(23)26-7-2)17-13-10-8-9-11-15(13)22(18(17)27-16)20(24)28-21(3,4)5/h8-11,14,16H,6-7,12H2,1-5H3/t14-,16-/m0/s1.
What are the key properties of 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate?
9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 4-O-ethyl (2S,4S)-2-ethoxy-3,4-dihydro-2H-pyrano[2,3-b]indole-4,9-dicarboxylate is sourced from PubChem (CID 102220754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).