methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

C24H25FN4O3 — CID 75410795

IUPACmethyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C24H25FN4O3/c1-28-10-16(17-5-3-4-6-21(17)28)11-29-12-18(25)22(13-29)32-14-23-26-19-8-7-15(24(30)31-2)9-20(19)27-23/h3-10,18,22H,11-14H2,1-2H3,(H,26,27)/t18-,22+/m1/s1
InChIKeySMFUOGGSZQYUSD-GCJKJVERSA-N
MW436.49 g/mol
LogP3.58
Rot. Bonds6

About methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 75410795) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
PubChem CID75410795
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Namemethyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CO[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]3F)[nH]c2c1
InChIInChI=1S/C24H25FN4O3/c1-28-10-16(17-5-3-4-6-21(17)28)11-29-12-18(25)22(13-29)32-14-23-26-19-8-7-15(24(30)31-2)9-20(19)27-23/h3-10,18,22H,11-14H2,1-2H3,(H,26,27)/t18-,22+/m1/s1
InChIKeySMFUOGGSZQYUSD-GCJKJVERSA-N
XLogP3.58
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate (CID 75410795) is methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]3F)[nH]c2c1.
What is the InChIKey of methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is SMFUOGGSZQYUSD-GCJKJVERSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-28-10-16(17-5-3-4-6-21(17)28)11-29-12-18(25)22(13-29)32-14-23-26-19-8-7-15(24(30)31-2)9-20(19)27-23/h3-10,18,22H,11-14H2,1-2H3,(H,26,27)/t18-,22+/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 75410795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).