4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid

C23H26N2O3 — CID 121362634

IUPAC4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](O)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O3/c1-14-11-15(2)22-19(7-9-24-22)20(14)13-25-10-8-18(26)12-21(25)16-3-5-17(6-4-16)23(27)28/h3-7,9,11,18,21,24,26H,8,10,12-13H2,1-2H3,(H,27,28)/t18-,21+/m1/s1
InChIKeyZHDZULFFIFOFPB-NQIIRXRSSA-N
MW378.47 g/mol
LogP4.18
Rot. Bonds4

About 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid

4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid (PubChem CID 121362634) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid
PubChem CID121362634
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](O)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O3/c1-14-11-15(2)22-19(7-9-24-22)20(14)13-25-10-8-18(26)12-21(25)16-3-5-17(6-4-16)23(27)28/h3-7,9,11,18,21,24,26H,8,10,12-13H2,1-2H3,(H,27,28)/t18-,21+/m1/s1
InChIKeyZHDZULFFIFOFPB-NQIIRXRSSA-N
XLogP4.18
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid with MolForge

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Related Compounds

4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
CID 90467757
4-[1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzenecarbothioic S-acid
CID 134382409
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458
4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-N-methyl-2-phenylpiperidin-4-amine
CID 125493472
4-[(2S,4R)-4-(cyclopropylmethylamino)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158278
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid
CID 166158220
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
CID 166158344

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid (CID 121362634) is 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid is Cc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](O)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid?
The InChIKey is ZHDZULFFIFOFPB-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-14-11-15(2)22-19(7-9-24-22)20(14)13-25-10-8-18(26)12-21(25)16-3-5-17(6-4-16)23(27)28/h3-7,9,11,18,21,24,26H,8,10,12-13H2,1-2H3,(H,27,28)/t18-,21+/m1/s1.
What are the key properties of 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid?
4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid is sourced from PubChem (CID 121362634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).