ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

C20H28N2O3 — CID 59237237

IUPACethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(nc2c1CCO)CCC(C(C)(C)C)C3
InChIInChI=1S/C20H28N2O3/c1-5-25-19(24)18-14(8-9-23)17-16(22-18)11-12-10-13(20(2,3)4)6-7-15(12)21-17/h11,13,22-23H,5-10H2,1-4H3
InChIKeyDZMKBFUYVNYENG-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.43
Rot. Bonds4

About ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate

ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 59237237) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
PubChem CID59237237
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nameethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(nc2c1CCO)CCC(C(C)(C)C)C3
InChIInChI=1S/C20H28N2O3/c1-5-25-19(24)18-14(8-9-23)17-16(22-18)11-12-10-13(20(2,3)4)6-7-15(12)21-17/h11,13,22-23H,5-10H2,1-4H3
InChIKeyDZMKBFUYVNYENG-UHFFFAOYSA-N
XLogP3.43
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 59237237) is ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is CCOC(=O)c1[nH]c2cc3c(nc2c1CCO)CCC(C(C)(C)C)C3.
What is the InChIKey of ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The InChIKey is DZMKBFUYVNYENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-5-25-19(24)18-14(8-9-23)17-16(22-18)11-12-10-13(20(2,3)4)6-7-15(12)21-17/h11,13,22-23H,5-10H2,1-4H3.
What are the key properties of ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-tert-butyl-3-(2-hydroxyethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 59237237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).