2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole

C23H25FN4O2 — CID 75410683

IUPAC2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(CO[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C23H25FN4O2/c1-27-10-15(17-5-3-4-6-21(17)27)11-28-12-18(24)22(13-28)30-14-23-25-19-8-7-16(29-2)9-20(19)26-23/h3-10,18,22H,11-14H2,1-2H3,(H,25,26)/t18-,22+/m1/s1
InChIKeyQTWWQCCDBRESBK-GCJKJVERSA-N
MW408.48 g/mol
LogP3.80
Rot. Bonds6

About 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole

2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole (PubChem CID 75410683) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
PubChem CID75410683
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(CO[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C23H25FN4O2/c1-27-10-15(17-5-3-4-6-21(17)27)11-28-12-18(24)22(13-28)30-14-23-25-19-8-7-16(29-2)9-20(19)26-23/h3-10,18,22H,11-14H2,1-2H3,(H,25,26)/t18-,22+/m1/s1
InChIKeyQTWWQCCDBRESBK-GCJKJVERSA-N
XLogP3.80
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
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]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole (CID 75410683) is 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(CO[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]3F)[nH]c2c1.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole?
The InChIKey is QTWWQCCDBRESBK-GCJKJVERSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-27-10-15(17-5-3-4-6-21(17)27)11-28-12-18(24)22(13-28)30-14-23-25-19-8-7-16(29-2)9-20(19)26-23/h3-10,18,22H,11-14H2,1-2H3,(H,25,26)/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]-6-methoxy-1H-benzimidazole?
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-6-methoxy-1H-benzimidazole has a molecular weight of 408.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 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]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 75410683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).