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

C23H18ClFN4O2 — CID 24956649

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Cc3cc(F)c(OCc4nc5ccccc5[nH]4)cc3Cl)c2c1
InChIInChI=1S/C23H18ClFN4O2/c1-30-15-8-16-14(10-26-23(16)27-11-15)6-13-7-18(25)21(9-17(13)24)31-12-22-28-19-4-2-3-5-20(19)29-22/h2-5,7-11H,6,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyUNRDOEZDWVCKCW-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.41
Rot. Bonds6

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

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24956649) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
PubChem CID24956649
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Cc3cc(F)c(OCc4nc5ccccc5[nH]4)cc3Cl)c2c1
InChIInChI=1S/C23H18ClFN4O2/c1-30-15-8-16-14(10-26-23(16)27-11-15)6-13-7-18(25)21(9-17(13)24)31-12-22-28-19-4-2-3-5-20(19)29-22/h2-5,7-11H,6,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyUNRDOEZDWVCKCW-UHFFFAOYSA-N
XLogP5.41
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 24956649) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]cc(Cc3cc(F)c(OCc4nc5ccccc5[nH]4)cc3Cl)c2c1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UNRDOEZDWVCKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c1-30-15-8-16-14(10-26-23(16)27-11-15)6-13-7-18(25)21(9-17(13)24)31-12-22-28-19-4-2-3-5-20(19)29-22/h2-5,7-11H,6,12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 436.87 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24956649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).