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

C36H31Cl2F2N5O8 — CID 143712756

IUPAC[2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-nitrosomethyl]-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(N=O)c2c[nH]c3ncc(OCCOCCOc4ccc(F)c(C(=O)c5c[nH]c6ncc(OC)cc56)c4Cl)cc23)c1Cl
InChIInChI=1S/C36H31Cl2F2N5O8/c1-48-7-10-52-27-5-3-25(39)29(31(27)37)33(45-47)23-17-43-35-21(23)14-20(16-42-35)51-11-8-50-9-12-53-28-6-4-26(40)30(32(28)38)34(46)24-18-44-36-22(24)13-19(49-2)15-41-36/h3-6,13-18,33H,7-12H2,1-2H3,(H,41,44)(H,42,43)
InChIKeySHQUUINYEBFCPZ-UHFFFAOYSA-N
MW770.57 g/mol
LogP7.62
Rot. Bonds18

About [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-nitrosomethyl]-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]-nitrosomethyl]-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 143712756) has the molecular formula C36H31Cl2F2N5O8 and a molecular weight of 770.57 g/mol. Its IUPAC name is [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-nitrosomethyl]-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]-nitrosomethyl]-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 CID143712756
Molecular FormulaC36H31Cl2F2N5O8
Molecular Weight770.57 g/mol
Exact Mass769.15
IUPAC Name[2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-nitrosomethyl]-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(N=O)c2c[nH]c3ncc(OCCOCCOc4ccc(F)c(C(=O)c5c[nH]c6ncc(OC)cc56)c4Cl)cc23)c1Cl
InChIInChI=1S/C36H31Cl2F2N5O8/c1-48-7-10-52-27-5-3-25(39)29(31(27)37)33(45-47)23-17-43-35-21(23)14-20(16-42-35)51-11-8-50-9-12-53-28-6-4-26(40)30(32(28)38)34(46)24-18-44-36-22(24)13-19(49-2)15-41-36/h3-6,13-18,33H,7-12H2,1-2H3,(H,41,44)(H,42,43)
InChIKeySHQUUINYEBFCPZ-UHFFFAOYSA-N
XLogP7.62
TPSA159.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.57
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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]-nitrosomethyl]-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]-nitrosomethyl]-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 143712756) is [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-nitrosomethyl]-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]-nitrosomethyl]-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]-nitrosomethyl]-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(N=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]-nitrosomethyl]-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 SHQUUINYEBFCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2F2N5O8/c1-48-7-10-52-27-5-3-25(39)29(31(27)37)33(45-47)23-17-43-35-21(23)14-20(16-42-35)51-11-8-50-9-12-53-28-6-4-26(40)30(32(28)38)34(46)24-18-44-36-22(24)13-19(49-2)15-41-36/h3-6,13-18,33H,7-12H2,1-2H3,(H,41,44)(H,42,43).
What are the key properties of [2-chloro-3-[2-[2-[[3-[[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenyl]-nitrosomethyl]-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]-nitrosomethyl]-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 770.57 g/mol, XLogP of 7.62, 18 rotatable bonds, 2 hydrogen bond donors, and 11 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]-nitrosomethyl]-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 143712756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).