2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol

C125H109ClN16O12 — CID 161253322

About 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol

2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol (PubChem CID 161253322) has the molecular formula C125H109ClN16O12 and a molecular weight of 2062.80 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol
• PubChem CID: 161253322
• Molecular Formula: C125H109ClN16O12
• Molecular Weight: 2062.80 g/mol
• Exact Mass: 2060.81
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol
• SMILES: CC(C)Oc1ccc(-c2cc3cccnc3[nH]2)cc1.CCOc1ccc(-c2cc3c(Cl)ccnc3[nH]2)cc1.CCOc1ccc(-c2cc3cc(-c4ccc(OC)c(OC)c4)cnc3[nH]2)cc1.CCOc1ccc(-c2cc3cccnc3[nH]2)cc1.COc1ccc(-c2cc3cccnc3[nH]2)cc1.Oc1ccc(-c2cc3cccnc3[nH]2)cc1.c1cnc2[nH]c(-c3ccc4c(c3)OCCO4)cc2c1.c1cnc2[nH]c(-c3ccc4c(c3)OCO4)cc2c1
• InChI: InChI=1S/C23H22N2O3.C16H16N2O.C15H13ClN2O.C15H12N2O2.C15H14N2O.C14H10N2O2.C14H12N2O.C13H10N2O/c1-4-28-19-8-5-15(6-9-19)20-12-17-11-18(14-24-23(17)25-20)16-7-10-21(26-2)22(13-16)27-3;1-11(2)19-14-7-5-12(6-8-14)15-10-13-4-3-9-17-16(13)18-15;1-2-19-11-5-3-10(4-6-11)14-9-12-13(16)7-8-17-15(12)18-14;1-2-11-8-12(17-15(11)16-5-1)10-3-4-13-14(9-10)19-7-6-18-13;1-2-18-13-7-5-11(6-8-13)14-10-12-4-3-9-16-15(12)17-14;1-2-10-6-11(16-14(10)15-5-1)9-3-4-12-13(7-9)18-8-17-12;1-17-12-6-4-10(5-7-12)13-9-11-3-2-8-15-14(11)16-13;16-11-5-3-9(4-6-11)12-8-10-2-1-7-14-13(10)15-12/h5-14H,4H2,1-3H3,(H,24,25);3-11H,1-2H3,(H,17,18);3-9H,2H2,1H3,(H,17,18);1-5,8-9H,6-7H2,(H,16,17);3-10H,2H2,1H3,(H,16,17);1-7H,8H2,(H,15,16);2-9H,1H3,(H,15,16);1-8,16H,(H,14,15)
• InChIKey: VBOICUYMBXKXLF-UHFFFAOYSA-N
• XLogP: 29.37
• TPSA: 351.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2062.80
LogP ≤ 5	29.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol (CID 161253322) is 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol is CC(C)Oc1ccc(-c2cc3cccnc3[nH]2)cc1.CCOc1ccc(-c2cc3c(Cl)ccnc3[nH]2)cc1.CCOc1ccc(-c2cc3cc(-c4ccc(OC)c(OC)c4)cnc3[nH]2)cc1.CCOc1ccc(-c2cc3cccnc3[nH]2)cc1.COc1ccc(-c2cc3cccnc3[nH]2)cc1.Oc1ccc(-c2cc3cccnc3[nH]2)cc1.c1cnc2[nH]c(-c3ccc4c(c3)OCCO4)cc2c1.c1cnc2[nH]c(-c3ccc4c(c3)OCO4)cc2c1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol?

The InChIKey is VBOICUYMBXKXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3.C16H16N2O.C15H13ClN2O.C15H12N2O2.C15H14N2O.C14H10N2O2.C14H12N2O.C13H10N2O/c1-4-28-19-8-5-15(6-9-19)20-12-17-11-18(14-24-23(17)25-20)16-7-10-21(26-2)22(13-16)27-3;1-11(2)19-14-7-5-12(6-8-14)15-10-13-4-3-9-17-16(13)18-15;1-2-19-11-5-3-10(4-6-11)14-9-12-13(16)7-8-17-15(12)18-14;1-2-11-8-12(17-15(11)16-5-1)10-3-4-13-14(9-10)19-7-6-18-13;1-2-18-13-7-5-11(6-8-13)14-10-12-4-3-9-16-15(12)17-14;1-2-10-6-11(16-14(10)15-5-1)9-3-4-12-13(7-9)18-8-17-12;1-17-12-6-4-10(5-7-12)13-9-11-3-2-8-15-14(11)16-13;16-11-5-3-9(4-6-11)12-8-10-2-1-7-14-13(10)15-12/h5-14H,4H2,1-3H3,(H,24,25);3-11H,1-2H3,(H,17,18);3-9H,2H2,1H3,(H,17,18);1-5,8-9H,6-7H2,(H,16,17);3-10H,2H2,1H3,(H,16,17);1-7H,8H2,(H,15,16);2-9H,1H3,(H,15,16);1-8,16H,(H,14,15).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol?

2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol has a molecular weight of 2062.80 g/mol, XLogP of 29.37, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;2-(4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenol is sourced from PubChem (CID 161253322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).