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

C27H33N3O5S — CID 166158439

IUPAC4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](N2CC(S(C)(=O)=O)C2)C[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33N3O5S/c1-17-12-25(35-2)23(22-8-10-28-26(17)22)16-29-11-9-20(30-14-21(15-30)36(3,33)34)13-24(29)18-4-6-19(7-5-18)27(31)32/h4-8,10,12,20-21,24,28H,9,11,13-16H2,1-3H3,(H,31,32)/t20-,24+/m0/s1
InChIKeyXDLQMQYTPKABPZ-GBXCKJPGSA-N
MW511.64 g/mol
LogP3.62
Rot. Bonds7

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

4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid (PubChem CID 166158439) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid
PubChem CID166158439
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Name4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](N2CC(S(C)(=O)=O)C2)C[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33N3O5S/c1-17-12-25(35-2)23(22-8-10-28-26(17)22)16-29-11-9-20(30-14-21(15-30)36(3,33)34)13-24(29)18-4-6-19(7-5-18)27(31)32/h4-8,10,12,20-21,24,28H,9,11,13-16H2,1-3H3,(H,31,32)/t20-,24+/m0/s1
InChIKeyXDLQMQYTPKABPZ-GBXCKJPGSA-N
XLogP3.62
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158538
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-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid
CID 166158515
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356
4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158714
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
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
formic acid;4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid
CID 175517153
4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid
CID 166158585

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid (CID 166158439) is 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](N2CC(S(C)(=O)=O)C2)C[C@@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid?
The InChIKey is XDLQMQYTPKABPZ-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-17-12-25(35-2)23(22-8-10-28-26(17)22)16-29-11-9-20(30-14-21(15-30)36(3,33)34)13-24(29)18-4-6-19(7-5-18)27(31)32/h4-8,10,12,20-21,24,28H,9,11,13-16H2,1-3H3,(H,31,32)/t20-,24+/m0/s1.
What are the key properties of 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid?
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid has a molecular weight of 511.64 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).