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

C25H27N5O3 — CID 166158515

IUPAC4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(n2cncn2)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27N5O3/c1-16-11-23(33-2)21(20-7-9-27-24(16)20)13-29-10-8-19(30-15-26-14-28-30)12-22(29)17-3-5-18(6-4-17)25(31)32/h3-7,9,11,14-15,19,22,27H,8,10,12-13H2,1-2H3,(H,31,32)
InChIKeyGJZQDNVLQMKDCJ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.35
Rot. Bonds6

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

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid (PubChem CID 166158515) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid
PubChem CID166158515
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(n2cncn2)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27N5O3/c1-16-11-23(33-2)21(20-7-9-27-24(16)20)13-29-10-8-19(30-15-26-14-28-30)12-22(29)17-3-5-18(6-4-17)25(31)32/h3-7,9,11,14-15,19,22,27H,8,10,12-13H2,1-2H3,(H,31,32)
InChIKeyGJZQDNVLQMKDCJ-UHFFFAOYSA-N
XLogP4.35
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-fluoropyrazol-1-yl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158714
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
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-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid
CID 166158439
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-[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
4-[(2S,4R)-4-(cyclopropylmethylamino)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158278
4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid
CID 166158220

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid?
The IUPAC name of 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) is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC(n2cncn2)CC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid?
The InChIKey is GJZQDNVLQMKDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-11-23(33-2)21(20-7-9-27-24(16)20)13-29-10-8-19(30-15-26-14-28-30)12-22(29)17-3-5-18(6-4-17)25(31)32/h3-7,9,11,14-15,19,22,27H,8,10,12-13H2,1-2H3,(H,31,32).
What are the key properties of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid?
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).