[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

C23H18ClFN4O3 — CID 58087587

IUPAC[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCOc1cc(C(O)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H18ClFN4O3/c1-31-19-7-14(22(30)15-10-27-23-13(15)6-12(24)9-26-23)16(25)8-20(19)32-11-21-28-17-4-2-3-5-18(17)29-21/h2-10,22,30H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyLNNJWARKBIHWJE-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.90
Rot. Bonds6

About [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 58087587) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
PubChem CID58087587
Molecular FormulaC23H18ClFN4O3
Molecular Weight452.87 g/mol
Exact Mass452.11
IUPAC Name[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCOc1cc(C(O)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H18ClFN4O3/c1-31-19-7-14(22(30)15-10-27-23-13(15)6-12(24)9-26-23)16(25)8-20(19)32-11-21-28-17-4-2-3-5-18(17)29-21/h2-10,22,30H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyLNNJWARKBIHWJE-UHFFFAOYSA-N
XLogP4.90
TPSA96.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (CID 58087587) is [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is COc1cc(C(O)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is LNNJWARKBIHWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c1-31-19-7-14(22(30)15-10-27-23-13(15)6-12(24)9-26-23)16(25)8-20(19)32-11-21-28-17-4-2-3-5-18(17)29-21/h2-10,22,30H,11H2,1H3,(H,26,27)(H,28,29).
What are the key properties of [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 452.87 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 58087587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).