[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine

C55H55Cl2F4N7O11 — CID 143712985

IUPAC[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(OC)cc23)c1Cl.COCCOc1ccc(F)c(C(OC)c2c[nH]c3ncc(C)cc23)c1F.COc1cnc2[nH]cc(C(/C=C(Cl)/C(=C\C=C(/C)F)OCCO)N=O)c2c1
InChIInChI=1S/C19H20F2N2O3.C18H19ClFN3O4.C18H16ClFN2O4/c1-11-8-12-13(10-23-19(12)22-9-11)18(25-3)16-14(20)4-5-15(17(16)21)26-7-6-24-2;1-11(20)3-4-17(27-6-5-24)15(19)8-16(23-25)14-10-22-18-13(14)7-12(26-2)9-21-18;1-24-5-6-26-14-4-3-13(20)15(16(14)19)17(23)12-9-22-18-11(12)7-10(25-2)8-21-18/h4-5,8-10,18H,6-7H2,1-3H3,(H,22,23);3-4,7-10,16,24H,5-6H2,1-2H3,(H,21,22);3-4,7-9H,5-6H2,1-2H3,(H,21,22)/b;11-3+,15-8-,17-4+;
InChIKeyBBXSXGSKQPRDKI-QCXCDGGHSA-N
MW1136.98 g/mol
LogP11.80
Rot. Bonds23

About [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine

[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 143712985) has the molecular formula C55H55Cl2F4N7O11 and a molecular weight of 1136.98 g/mol. Its IUPAC name is [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID143712985
Molecular FormulaC55H55Cl2F4N7O11
Molecular Weight1136.98 g/mol
Exact Mass1135.33
IUPAC Name[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOCCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(OC)cc23)c1Cl.COCCOc1ccc(F)c(C(OC)c2c[nH]c3ncc(C)cc23)c1F.COc1cnc2[nH]cc(C(/C=C(Cl)/C(=C\C=C(/C)F)OCCO)N=O)c2c1
InChIInChI=1S/C19H20F2N2O3.C18H19ClFN3O4.C18H16ClFN2O4/c1-11-8-12-13(10-23-19(12)22-9-11)18(25-3)16-14(20)4-5-15(17(16)21)26-7-6-24-2;1-11(20)3-4-17(27-6-5-24)15(19)8-16(23-25)14-10-22-18-13(14)7-12(26-2)9-21-18;1-24-5-6-26-14-4-3-13(20)15(16(14)19)17(23)12-9-22-18-11(12)7-10(25-2)8-21-18/h4-5,8-10,18H,6-7H2,1-3H3,(H,22,23);3-4,7-10,16,24H,5-6H2,1-2H3,(H,21,22);3-4,7-9H,5-6H2,1-2H3,(H,21,22)/b;11-3+,15-8-,17-4+;
InChIKeyBBXSXGSKQPRDKI-QCXCDGGHSA-N
XLogP11.80
TPSA226.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.98
LogP ≤ 511.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (CID 143712985) is [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is COCCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(OC)cc23)c1Cl.COCCOc1ccc(F)c(C(OC)c2c[nH]c3ncc(C)cc23)c1F.COc1cnc2[nH]cc(C(/C=C(Cl)/C(=C\C=C(/C)F)OCCO)N=O)c2c1.
What is the InChIKey of [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BBXSXGSKQPRDKI-QCXCDGGHSA-N. The full InChI is InChI=1S/C19H20F2N2O3.C18H19ClFN3O4.C18H16ClFN2O4/c1-11-8-12-13(10-23-19(12)22-9-11)18(25-3)16-14(20)4-5-15(17(16)21)26-7-6-24-2;1-11(20)3-4-17(27-6-5-24)15(19)8-16(23-25)14-10-22-18-13(14)7-12(26-2)9-21-18;1-24-5-6-26-14-4-3-13(20)15(16(14)19)17(23)12-9-22-18-11(12)7-10(25-2)8-21-18/h4-5,8-10,18H,6-7H2,1-3H3,(H,22,23);3-4,7-10,16,24H,5-6H2,1-2H3,(H,21,22);3-4,7-9H,5-6H2,1-2H3,(H,21,22)/b;11-3+,15-8-,17-4+;.
What are the key properties of [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1136.98 g/mol, XLogP of 11.80, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-[(2Z,4E,6E)-3-chloro-7-fluoro-1-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-nitrosoocta-2,4,6-trien-4-yl]oxyethanol;3-[[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-methoxymethyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143712985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).