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

C24H28N2O3 — CID 86765017

IUPAC4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N2O3/c1-15-9-11-26(21(12-15)17-4-6-18(7-5-17)24(27)28)14-20-19-8-10-25-23(19)16(2)13-22(20)29-3/h4-8,10,13,15,21,25H,9,11-12,14H2,1-3H3,(H,27,28)/t15-,21+/m1/s1
InChIKeyJRMYPSCIGHXTAS-VFNWGFHPSA-N
MW392.50 g/mol
LogP5.16
Rot. Bonds5

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

4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid (PubChem CID 86765017) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
PubChem CID86765017
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N2O3/c1-15-9-11-26(21(12-15)17-4-6-18(7-5-17)24(27)28)14-20-19-8-10-25-23(19)16(2)13-22(20)29-3/h4-8,10,13,15,21,25H,9,11-12,14H2,1-3H3,(H,27,28)/t15-,21+/m1/s1
InChIKeyJRMYPSCIGHXTAS-VFNWGFHPSA-N
XLogP5.16
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid (CID 86765017) is 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid?
The InChIKey is JRMYPSCIGHXTAS-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-15-9-11-26(21(12-15)17-4-6-18(7-5-17)24(27)28)14-20-19-8-10-25-23(19)16(2)13-22(20)29-3/h4-8,10,13,15,21,25H,9,11-12,14H2,1-3H3,(H,27,28)/t15-,21+/m1/s1.
What are the key properties of 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid?
4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid has a molecular weight of 392.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid is sourced from PubChem (CID 86765017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).