[2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C36H32Cl2F2N4O8 — CID 143712627

IUPAC[2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(OCCOCCOc4ccc(F)c(C(=O)c5c[nH]c6ncc(OC)cc56)c4Cl)cc23)c1Cl
InChIInChI=1S/C36H32Cl2F2N4O8/c1-47-7-10-51-27-5-3-25(39)29(31(27)37)34(46)24-18-44-36-22(24)14-20(16-42-36)50-11-8-49-9-12-52-28-6-4-26(40)30(32(28)38)33(45)23-17-43-35-21(23)13-19(48-2)15-41-35/h3-6,13-18,34,46H,7-12H2,1-2H3,(H,41,43)(H,42,44)
InChIKeyCUKIGOCNTPHKEC-UHFFFAOYSA-N
MW757.57 g/mol
LogP6.85
Rot. Bonds17

About [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 143712627) has the molecular formula C36H32Cl2F2N4O8 and a molecular weight of 757.57 g/mol. Its IUPAC name is [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID143712627
Molecular FormulaC36H32Cl2F2N4O8
Molecular Weight757.57 g/mol
Exact Mass756.16
IUPAC Name[2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(OCCOCCOc4ccc(F)c(C(=O)c5c[nH]c6ncc(OC)cc56)c4Cl)cc23)c1Cl
InChIInChI=1S/C36H32Cl2F2N4O8/c1-47-7-10-51-27-5-3-25(39)29(31(27)37)34(46)24-18-44-36-22(24)14-20(16-42-36)50-11-8-49-9-12-52-28-6-4-26(40)30(32(28)38)33(45)23-17-43-35-21(23)13-19(48-2)15-41-35/h3-6,13-18,34,46H,7-12H2,1-2H3,(H,41,43)(H,42,44)
InChIKeyCUKIGOCNTPHKEC-UHFFFAOYSA-N
XLogP6.85
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.57
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 143712627) is [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COCCOc1ccc(F)c(C(O)c2c[nH]c3ncc(OCCOCCOc4ccc(F)c(C(=O)c5c[nH]c6ncc(OC)cc56)c4Cl)cc23)c1Cl.
What is the InChIKey of [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is CUKIGOCNTPHKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2F2N4O8/c1-47-7-10-51-27-5-3-25(39)29(31(27)37)34(46)24-18-44-36-22(24)14-20(16-42-36)50-11-8-49-9-12-52-28-6-4-26(40)30(32(28)38)33(45)23-17-43-35-21(23)13-19(48-2)15-41-35/h3-6,13-18,34,46H,7-12H2,1-2H3,(H,41,43)(H,42,44).
What are the key properties of [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 757.57 g/mol, XLogP of 6.85, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]-6-fluorophenyl]-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 143712627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).