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

C22H32N2O3 — CID 143709188

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(nc2c1CC(O)CC)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H32N2O3/c1-6-15(25)12-16-19-18(24-20(16)21(26)27-7-2)11-13-10-14(22(3,4)5)8-9-17(13)23-19/h11,14-15,24-25H,6-10,12H2,1-5H3
InChIKeyICCLJWOLYJLTQS-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.20
Rot. Bonds5

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

Ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 143709188) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

Molecular Properties

Compound NameEthyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
PubChem CID143709188
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nameethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(nc2c1CC(O)CC)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H32N2O3/c1-6-15(25)12-16-19-18(24-20(16)21(26)27-7-2)11-13-10-14(22(3,4)5)8-9-17(13)23-19/h11,14-15,24-25H,6-10,12H2,1-5H3
InChIKeyICCLJWOLYJLTQS-UHFFFAOYSA-N
XLogP4.20
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The IUPAC name of Ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 143709188) is ethyl 7-tert-butyl-3-(2-hydroxybutyl)-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-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The canonical SMILES for Ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is CCOC(=O)c1[nH]c2cc3c(nc2c1CC(O)CC)CCC(C(C)(C)C)C3.
What is the InChIKey of Ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The InChIKey is ICCLJWOLYJLTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-6-15(25)12-16-19-18(24-20(16)21(26)27-7-2)11-13-10-14(22(3,4)5)8-9-17(13)23-19/h11,14-15,24-25H,6-10,12H2,1-5H3.
What are the key properties of Ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
Ethyl 7-tert-butyl-3-(2-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.20, 5 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-hydroxybutyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 143709188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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