2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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

C76H106N8O8 — CID 161137365

About 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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

2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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 161137365) has the molecular formula C76H106N8O8 and a molecular weight of 1259.73 g/mol. Its IUPAC name is 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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.

Molecular Properties

• Compound Name: 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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: 161137365
• Molecular Formula: C76H106N8O8
• Molecular Weight: 1259.73 g/mol
• Exact Mass: 1258.81
• IUPAC Name: 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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
• SMILES: C=Cc1c(C(=O)OCC)[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3.CC(C)(C)C1CCc2nc3c(CCO)c(CO)[nH]c3cc2C1.CCOC(=O)c1[nH]c2cc3c(nc2c1CCO)CCC(C(C)(C)C)C3.Cc1[nH]c2cc3c(nc2c1CCO)CCC(C(C)(C)C)C3
• InChI: InChI=1S/C20H28N2O3.C20H26N2O2.C18H26N2O2.C18H26N2O/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;1-6-14-17-16(22-18(14)19(23)24-7-2)11-12-10-13(20(3,4)5)8-9-15(12)21-17;1-18(2,3)12-4-5-14-11(8-12)9-15-17(20-14)13(6-7-21)16(10-22)19-15;1-11-14(7-8-21)17-16(19-11)10-12-9-13(18(2,3)4)5-6-15(12)20-17/h11,13,22-23H,5-10H2,1-4H3;6,11,13,22H,1,7-10H2,2-5H3;9,12,19,21-22H,4-8,10H2,1-3H3;10,13,19,21H,5-9H2,1-4H3
• InChIKey: UMYVZFZWXMBHRK-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 248.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1259.73
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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?

The IUPAC name of 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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 (CID 161137365) is 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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.

What is the SMILES notation for 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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?

The canonical SMILES for 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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 is C=Cc1c(C(=O)OCC)[nH]c2cc3c(nc12)CCC(C(C)(C)C)C3.CC(C)(C)C1CCc2nc3c(CCO)c(CO)[nH]c3cc2C1.CCOC(=O)c1[nH]c2cc3c(nc2c1CCO)CCC(C(C)(C)C)C3.Cc1[nH]c2cc3c(nc2c1CCO)CCC(C(C)(C)C)C3.

What is the InChIKey of 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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?

The InChIKey is UMYVZFZWXMBHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.C20H26N2O2.C18H26N2O2.C18H26N2O/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;1-6-14-17-16(22-18(14)19(23)24-7-2)11-12-10-13(20(3,4)5)8-9-15(12)21-17;1-18(2,3)12-4-5-14-11(8-12)9-15-17(20-14)13(6-7-21)16(10-22)19-15;1-11-14(7-8-21)17-16(19-11)10-12-9-13(18(2,3)4)5-6-15(12)20-17/h11,13,22-23H,5-10H2,1-4H3;6,11,13,22H,1,7-10H2,2-5H3;9,12,19,21-22H,4-8,10H2,1-3H3;10,13,19,21H,5-9H2,1-4H3.

What are the key properties of 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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?

2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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 1259.73 g/mol, XLogP of 14.26, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-tert-butyl-2-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl]ethanol;2-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)ethanol;ethyl 7-tert-butyl-3-ethenyl-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 is sourced from PubChem (CID 161137365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).