diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate

C18H21NO4 — CID 4314979

IUPACdiethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3C(=O)OCC
InChIInChI=1S/C18H21NO4/c1-3-22-17(20)11-8-9-15-14(10-11)12-6-5-7-13(16(12)19-15)18(21)23-4-2/h8-10,13,19H,3-7H2,1-2H3
InChIKeyDKFCHNMEFGQKMQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.33
Rot. Bonds4

About diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate

diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate (PubChem CID 4314979) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate
PubChem CID4314979
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namediethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate
SMILESCCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3C(=O)OCC
InChIInChI=1S/C18H21NO4/c1-3-22-17(20)11-8-9-15-14(10-11)12-6-5-7-13(16(12)19-15)18(21)23-4-2/h8-10,13,19H,3-7H2,1-2H3
InChIKeyDKFCHNMEFGQKMQ-UHFFFAOYSA-N
XLogP3.33
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate?
The IUPAC name of diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate (CID 4314979) is diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate.
What is the SMILES notation for diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate?
The canonical SMILES for diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate is CCOC(=O)c1ccc2[nH]c3c(c2c1)CCCC3C(=O)OCC.
What is the InChIKey of diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate?
The InChIKey is DKFCHNMEFGQKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-22-17(20)11-8-9-15-14(10-11)12-6-5-7-13(16(12)19-15)18(21)23-4-2/h8-10,13,19H,3-7H2,1-2H3.
What are the key properties of diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate?
diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3,4,9-tetrahydro-1H-carbazole-1,6-dicarboxylate is sourced from PubChem (CID 4314979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).