3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

C24H21FN4O3 — CID 58087380

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Cc3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1
InChIInChI=1S/C24H21FN4O3/c1-30-16-9-17-15(11-26-24(17)27-12-16)7-14-8-21(31-2)22(10-18(14)25)32-13-23-28-19-5-3-4-6-20(19)29-23/h3-6,8-12H,7,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeySBVXRQCOSGHEJR-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.77
Rot. Bonds7

About 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58087380) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
PubChem CID58087380
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Cc3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1
InChIInChI=1S/C24H21FN4O3/c1-30-16-9-17-15(11-26-24(17)27-12-16)7-14-8-21(31-2)22(10-18(14)25)32-13-23-28-19-5-3-4-6-20(19)29-23/h3-6,8-12H,7,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeySBVXRQCOSGHEJR-UHFFFAOYSA-N
XLogP4.77
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 58087380) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]cc(Cc3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SBVXRQCOSGHEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-30-16-9-17-15(11-26-24(17)27-12-16)7-14-8-21(31-2)22(10-18(14)25)32-13-23-28-19-5-3-4-6-20(19)29-23/h3-6,8-12H,7,13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 432.46 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58087380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).