4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid

C22H25N3O3 — CID 166460827

IUPAC4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCNCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25N3O3/c1-14-11-20(28-2)18(17-7-8-24-21(14)17)13-25-10-9-23-12-19(25)15-3-5-16(6-4-15)22(26)27/h3-8,11,19,23-24H,9-10,12-13H2,1-2H3,(H,26,27)
InChIKeyGUBABBKCQNVCNG-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.33
Rot. Bonds5

About 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid (PubChem CID 166460827) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
PubChem CID166460827
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCNCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25N3O3/c1-14-11-20(28-2)18(17-7-8-24-21(14)17)13-25-10-9-23-12-19(25)15-3-5-16(6-4-15)22(26)27/h3-8,11,19,23-24H,9-10,12-13H2,1-2H3,(H,26,27)
InChIKeyGUBABBKCQNVCNG-UHFFFAOYSA-N
XLogP3.33
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid
CID 174348461
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-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 166158725
4-[4-ethyl-4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158270
4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
4-[(2S,4R)-4-(cyclopropylmethylamino)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158278
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-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
The IUPAC name of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid (CID 166460827) is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCNCC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
The InChIKey is GUBABBKCQNVCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-11-20(28-2)18(17-7-8-24-21(14)17)13-25-10-9-23-12-19(25)15-3-5-16(6-4-15)22(26)27/h3-8,11,19,23-24H,9-10,12-13H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid is sourced from PubChem (CID 166460827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).