ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate

C23H24N2O4 — CID 52942085

IUPACditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate
SMILESC#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H24N2O4/c1-8-14-9-10-18-15(11-14)16-12-17(20(26)28-22(2,3)4)24-13-19(16)25(18)21(27)29-23(5,6)7/h1,9-13H,2-7H3
InChIKeyZUUXQQXURVQFGG-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.91
Rot. Bonds1

About ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate

ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate (PubChem CID 52942085) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate
PubChem CID52942085
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nameditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate
SMILESC#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIInChI=1S/C23H24N2O4/c1-8-14-9-10-18-15(11-14)16-12-17(20(26)28-22(2,3)4)24-13-19(16)25(18)21(27)29-23(5,6)7/h1,9-13H,2-7H3
InChIKeyZUUXQQXURVQFGG-UHFFFAOYSA-N
XLogP4.91
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate?
The IUPAC name of ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate (CID 52942085) is ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate?
The canonical SMILES for ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate is C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate?
The InChIKey is ZUUXQQXURVQFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-8-14-9-10-18-15(11-14)16-12-17(20(26)28-22(2,3)4)24-13-19(16)25(18)21(27)29-23(5,6)7/h1,9-13H,2-7H3.
What are the key properties of ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate?
ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate has a molecular weight of 392.46 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-ethynylpyrido[3,4-b]indole-3,9-dicarboxylate is sourced from PubChem (CID 52942085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).