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

C24H28N2O3 — CID 59237168

IUPACethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(nc2c1-c1cccc(O)c1)CCC(C(C)(C)C)C3
InChIInChI=1S/C24H28N2O3/c1-5-29-23(28)22-20(14-7-6-8-17(27)12-14)21-19(26-22)13-15-11-16(24(2,3)4)9-10-18(15)25-21/h6-8,12-13,16,26-27H,5,9-11H2,1-4H3
InChIKeyIMGHMJXNBPNIPQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.26
Rot. Bonds3

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

ethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (PubChem CID 59237168) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
PubChem CID59237168
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Nameethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc3c(nc2c1-c1cccc(O)c1)CCC(C(C)(C)C)C3
InChIInChI=1S/C24H28N2O3/c1-5-29-23(28)22-20(14-7-6-8-17(27)12-14)21-19(26-22)13-15-11-16(24(2,3)4)9-10-18(15)25-21/h6-8,12-13,16,26-27H,5,9-11H2,1-4H3
InChIKeyIMGHMJXNBPNIPQ-UHFFFAOYSA-N
XLogP5.26
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.26
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-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate (CID 59237168) is ethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is CCOC(=O)c1[nH]c2cc3c(nc2c1-c1cccc(O)c1)CCC(C(C)(C)C)C3.
What is the InChIKey of ethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
The InChIKey is IMGHMJXNBPNIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-5-29-23(28)22-20(14-7-6-8-17(27)12-14)21-19(26-22)13-15-11-16(24(2,3)4)9-10-18(15)25-21/h6-8,12-13,16,26-27H,5,9-11H2,1-4H3.
What are the key properties of ethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate?
ethyl 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 5.26, 3 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-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxylate is sourced from PubChem (CID 59237168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).