ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate

C21H26N2O5 — CID 91052802

IUPACditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2c(n(C(=O)OC(C)(C)C)c3ccccc23)C1
InChIInChI=1S/C21H26N2O5/c1-20(2,3)27-18(25)22-11-15-17(16(24)12-22)13-9-7-8-10-14(13)23(15)19(26)28-21(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyWGOADPJBTSMTHQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.36
Rot. Bonds

About ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate

ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate (PubChem CID 91052802) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
PubChem CID91052802
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nameditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2c(n(C(=O)OC(C)(C)C)c3ccccc23)C1
InChIInChI=1S/C21H26N2O5/c1-20(2,3)27-18(25)22-11-15-17(16(24)12-22)13-9-7-8-10-14(13)23(15)19(26)28-21(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyWGOADPJBTSMTHQ-UHFFFAOYSA-N
XLogP4.36
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 102202923
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CID 122227437
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ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 10962429
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CID 162263594
tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
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CID 163211812
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CID 133054826
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate?
The IUPAC name of ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate (CID 91052802) is ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate?
The canonical SMILES for ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate is CC(C)(C)OC(=O)N1CC(=O)c2c(n(C(=O)OC(C)(C)C)c3ccccc23)C1.
What is the InChIKey of ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate?
The InChIKey is WGOADPJBTSMTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-20(2,3)27-18(25)22-11-15-17(16(24)12-22)13-9-7-8-10-14(13)23(15)19(26)28-21(4,5)6/h7-10H,11-12H2,1-6H3.
What are the key properties of ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate?
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate is sourced from PubChem (CID 91052802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).