2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole

C23H25FN4O — CID 75410613

IUPAC2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
SMILESCn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4n3C)C2)c2ccccc21
InChIInChI=1S/C23H25FN4O/c1-26-11-16(17-7-3-5-9-20(17)26)12-28-13-18(24)22(14-28)29-15-23-25-19-8-4-6-10-21(19)27(23)2/h3-11,18,22H,12-15H2,1-2H3/t18-,22+/m1/s1
InChIKeyBGLNPNQJPOXYAG-GCJKJVERSA-N
MW392.48 g/mol
LogP3.80
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole

2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole (PubChem CID 75410613) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
PubChem CID75410613
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole
SMILESCn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4n3C)C2)c2ccccc21
InChIInChI=1S/C23H25FN4O/c1-26-11-16(17-7-3-5-9-20(17)26)12-28-13-18(24)22(14-28)29-15-23-25-19-8-4-6-10-21(19)27(23)2/h3-11,18,22H,12-15H2,1-2H3/t18-,22+/m1/s1
InChIKeyBGLNPNQJPOXYAG-GCJKJVERSA-N
XLogP3.80
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole (CID 75410613) is 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole is Cn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4n3C)C2)c2ccccc21.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
The InChIKey is BGLNPNQJPOXYAG-GCJKJVERSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-26-11-16(17-7-3-5-9-20(17)26)12-28-13-18(24)22(14-28)29-15-23-25-19-8-4-6-10-21(19)27(23)2/h3-11,18,22H,12-15H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole has a molecular weight of 392.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1-methylbenzimidazole is sourced from PubChem (CID 75410613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).