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

C23H26N2O4 — CID 90467898

IUPAC4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](O)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O4/c1-14-11-21(29-2)19(18-7-9-24-22(14)18)13-25-10-8-17(26)12-20(25)15-3-5-16(6-4-15)23(27)28/h3-7,9,11,17,20,24,26H,8,10,12-13H2,1-2H3,(H,27,28)/t17-,20-/m0/s1
InChIKeyBDYAWFURHKPDFJ-PXNSSMCTSA-N
MW394.47 g/mol
LogP3.88
Rot. Bonds5

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

4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 90467898) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID90467898
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](O)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O4/c1-14-11-21(29-2)19(18-7-9-24-22(14)18)13-25-10-8-17(26)12-20(25)15-3-5-16(6-4-15)23(27)28/h3-7,9,11,17,20,24,26H,8,10,12-13H2,1-2H3,(H,27,28)/t17-,20-/m0/s1
InChIKeyBDYAWFURHKPDFJ-PXNSSMCTSA-N
XLogP3.88
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 90467898) is 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](O)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is BDYAWFURHKPDFJ-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-11-21(29-2)19(18-7-9-24-22(14)18)13-25-10-8-17(26)12-20(25)15-3-5-16(6-4-15)23(27)28/h3-7,9,11,17,20,24,26H,8,10,12-13H2,1-2H3,(H,27,28)/t17-,20-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 90467898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).