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

C64H76BrN7O7 — CID 159685139

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

7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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 159685139) has the molecular formula C64H76BrN7O7 and a molecular weight of 1135.26 g/mol. Its IUPAC name is 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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.

Molecular Properties

• Compound Name: 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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: 159685139
• Molecular Formula: C64H76BrN7O7
• Molecular Weight: 1135.26 g/mol
• Exact Mass: 1133.50
• IUPAC Name: 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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
• SMILES: CC(C)(C)C1CCc2nc3c(-c4cccc(O)c4)c(C(N)=O)[nH]c3cc2C1.CCOC(=O)c1[nH]c2cc3c(nc2c1-c1cccc(O)c1)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1Br)CCC(C(C)(C)C)C3
• InChI: InChI=1S/C24H28N2O3.C22H25N3O2.C18H23BrN2O2/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;1-22(2,3)14-7-8-16-13(9-14)11-17-19(24-16)18(20(25-17)21(23)27)12-5-4-6-15(26)10-12;1-5-23-17(22)16-14(19)15-13(21-16)9-10-8-11(18(2,3)4)6-7-12(10)20-15/h6-8,12-13,16,26-27H,5,9-11H2,1-4H3;4-6,10-11,14,25-26H,7-9H2,1-3H3,(H2,23,27);9,11,21H,5-8H2,1-4H3
• InChIKey: MVRPKPFCQSZMQL-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 222.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.26
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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?

The IUPAC name of 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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 (CID 159685139) is 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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.

What is the SMILES notation for 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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?

The canonical SMILES for 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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 is CC(C)(C)C1CCc2nc3c(-c4cccc(O)c4)c(C(N)=O)[nH]c3cc2C1.CCOC(=O)c1[nH]c2cc3c(nc2c1-c1cccc(O)c1)CCC(C(C)(C)C)C3.CCOC(=O)c1[nH]c2cc3c(nc2c1Br)CCC(C(C)(C)C)C3.

What is the InChIKey of 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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?

The InChIKey is MVRPKPFCQSZMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.C22H25N3O2.C18H23BrN2O2/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;1-22(2,3)14-7-8-16-13(9-14)11-17-19(24-16)18(20(25-17)21(23)27)12-5-4-6-15(26)10-12;1-5-23-17(22)16-14(19)15-13(21-16)9-10-8-11(18(2,3)4)6-7-12(10)20-15/h6-8,12-13,16,26-27H,5,9-11H2,1-4H3;4-6,10-11,14,25-26H,7-9H2,1-3H3,(H2,23,27);9,11,21H,5-8H2,1-4H3.

What are the key properties of 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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?

7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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 1135.26 g/mol, XLogP of 14.10, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-3-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinoline-2-carboxamide;ethyl 3-bromo-7-tert-butyl-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 is sourced from PubChem (CID 159685139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).