2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate

C18H22N2O4 — CID 74324887

IUPAC2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)20-10-14-12(9-15(20)16(21)23-4)11-7-5-6-8-13(11)19-14/h5-8,15,19H,9-10H2,1-4H3
InChIKeyOBCRBMQFEVKESR-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.00
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate (PubChem CID 74324887) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
PubChem CID74324887
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)20-10-14-12(9-15(20)16(21)23-4)11-7-5-6-8-13(11)19-14/h5-8,15,19H,9-10H2,1-4H3
InChIKeyOBCRBMQFEVKESR-UHFFFAOYSA-N
XLogP3.00
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44578774
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl (3S)-2-(2-morpholin-4-ium-4-ylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7088329
methyl 2-(9-oxonon-1-en-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 143322186
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57392056
methyl (3S)-2-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7001060
tert-butyl (3S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 53304216
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 134144323
methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4210347
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate (CID 74324887) is 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate?
The InChIKey is OBCRBMQFEVKESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)24-17(22)20-10-14-12(9-15(20)16(21)23-4)11-7-5-6-8-13(11)19-14/h5-8,15,19H,9-10H2,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate is sourced from PubChem (CID 74324887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).