diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate

C18H21NO4 — CID 101428187

IUPACdiethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate
SMILESCCOC(=O)c1ccn2c3c(c(C(=O)OCC)c2c1)CCCC3
InChIInChI=1S/C18H21NO4/c1-3-22-17(20)12-9-10-19-14-8-6-5-7-13(14)16(15(19)11-12)18(21)23-4-2/h9-11H,3-8H2,1-2H3
InChIKeyTXRVRYJXJURPRK-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.17
Rot. Bonds4

About diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate

diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate (PubChem CID 101428187) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate
PubChem CID101428187
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namediethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate
SMILESCCOC(=O)c1ccn2c3c(c(C(=O)OCC)c2c1)CCCC3
InChIInChI=1S/C18H21NO4/c1-3-22-17(20)12-9-10-19-14-8-6-5-7-13(14)16(15(19)11-12)18(21)23-4-2/h9-11H,3-8H2,1-2H3
InChIKeyTXRVRYJXJURPRK-UHFFFAOYSA-N
XLogP3.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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diethyl benzene-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate?
The IUPAC name of diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate (CID 101428187) is diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate.
What is the SMILES notation for diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate?
The canonical SMILES for diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate is CCOC(=O)c1ccn2c3c(c(C(=O)OCC)c2c1)CCCC3.
What is the InChIKey of diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate?
The InChIKey is TXRVRYJXJURPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-22-17(20)12-9-10-19-14-8-6-5-7-13(14)16(15(19)11-12)18(21)23-4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate?
diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate is sourced from PubChem (CID 101428187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).