9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate

C22H28N2O5 — CID 11395476

IUPAC9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
SMILESCOC(=O)N1CCc2c(n(C(=O)OC(C)(C)C)c3ccccc23)C1CCCC=O
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(27)24-17-10-6-5-9-15(17)16-12-13-23(20(26)28-4)18(19(16)24)11-7-8-14-25/h5-6,9-10,14,18H,7-8,11-13H2,1-4H3
InChIKeyQBUXJMAWKXAOMI-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.46
Rot. Bonds4

About 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate

9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate (PubChem CID 11395476) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
PubChem CID11395476
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
SMILESCOC(=O)N1CCc2c(n(C(=O)OC(C)(C)C)c3ccccc23)C1CCCC=O
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(27)24-17-10-6-5-9-15(17)16-12-13-23(20(26)28-4)18(19(16)24)11-7-8-14-25/h5-6,9-10,14,18H,7-8,11-13H2,1-4H3
InChIKeyQBUXJMAWKXAOMI-UHFFFAOYSA-N
XLogP4.46
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11755086
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate
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CID 11537930
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
methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 42604682
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate
CID 45103025
2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate
CID 59052066
tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate
CID 102493595
tert-butyl (2S,5R,12bS)-2-tert-butyl-5-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-12-carboxylate
CID 15102329

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate (CID 11395476) is 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate is COC(=O)N1CCc2c(n(C(=O)OC(C)(C)C)c3ccccc23)C1CCCC=O.
What is the InChIKey of 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
The InChIKey is QBUXJMAWKXAOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-22(2,3)29-21(27)24-17-10-6-5-9-15(17)16-12-13-23(20(26)28-4)18(19(16)24)11-7-8-14-25/h5-6,9-10,14,18H,7-8,11-13H2,1-4H3.
What are the key properties of 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate?
9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate is sourced from PubChem (CID 11395476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).