3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

C23H25FN2O3 — CID 90467897

IUPAC3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1c1ccc(C(=O)O)cc1F
InChIInChI=1S/C23H25FN2O3/c1-14-11-21(29-2)18(16-8-9-25-22(14)16)13-26-10-4-3-5-20(26)17-7-6-15(23(27)28)12-19(17)24/h6-9,11-12,20,25H,3-5,10,13H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyRADYRXMLAQSJFJ-FQEVSTJZSA-N
MW396.46 g/mol
LogP5.05
Rot. Bonds5

About 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 90467897) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID90467897
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1c1ccc(C(=O)O)cc1F
InChIInChI=1S/C23H25FN2O3/c1-14-11-21(29-2)18(16-8-9-25-22(14)16)13-26-10-4-3-5-20(26)17-7-6-15(23(27)28)12-19(17)24/h6-9,11-12,20,25H,3-5,10,13H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyRADYRXMLAQSJFJ-FQEVSTJZSA-N
XLogP5.05
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 90467897) is 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is RADYRXMLAQSJFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14-11-21(29-2)18(16-8-9-25-22(14)16)13-26-10-4-3-5-20(26)17-7-6-15(23(27)28)12-19(17)24/h6-9,11-12,20,25H,3-5,10,13H2,1-2H3,(H,27,28)/t20-/m0/s1.
What are the key properties of 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 396.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 90467897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).