[3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane

C23H23FN3O2PS — CID 146342686

IUPAC[3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane
SMILESCOc1c(F)cc(P)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12
InChIInChI=1S/C23H23FN3O2PS/c1-28-22-17(9-15(30)10-20(22)24)19-12-26-23-18(19)8-14(11-25-23)21-3-2-16(31-21)13-27-4-6-29-7-5-27/h2-3,8-12H,4-7,13,30H2,1H3,(H,25,26)
InChIKeySMGKBIYSMUOIOA-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.44
Rot. Bonds5

About [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane

[3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane (PubChem CID 146342686) has the molecular formula C23H23FN3O2PS and a molecular weight of 455.50 g/mol. Its IUPAC name is [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane.

Molecular Properties

Compound Name[3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane
PubChem CID146342686
Molecular FormulaC23H23FN3O2PS
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC Name[3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane
SMILESCOc1c(F)cc(P)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12
InChIInChI=1S/C23H23FN3O2PS/c1-28-22-17(9-15(30)10-20(22)24)19-12-26-23-18(19)8-14(11-25-23)21-3-2-16(31-21)13-27-4-6-29-7-5-27/h2-3,8-12H,4-7,13,30H2,1H3,(H,25,26)
InChIKeySMGKBIYSMUOIOA-UHFFFAOYSA-N
XLogP4.44
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane?
The IUPAC name of [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane (CID 146342686) is [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane.
What is the SMILES notation for [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane?
The canonical SMILES for [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane is COc1c(F)cc(P)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.
What is the InChIKey of [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane?
The InChIKey is SMGKBIYSMUOIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN3O2PS/c1-28-22-17(9-15(30)10-20(22)24)19-12-26-23-18(19)8-14(11-25-23)21-3-2-16(31-21)13-27-4-6-29-7-5-27/h2-3,8-12H,4-7,13,30H2,1H3,(H,25,26).
What are the key properties of [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane?
[3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane has a molecular weight of 455.50 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-methoxy-5-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]phosphane is sourced from PubChem (CID 146342686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).