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

C24H28N2O3 — CID 90465864

IUPAC4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC(C)CCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N2O3/c1-15-4-9-21(17-5-7-18(8-6-17)24(27)28)26(13-15)14-20-19-10-11-25-23(19)16(2)12-22(20)29-3/h5-8,10-12,15,21,25H,4,9,13-14H2,1-3H3,(H,27,28)
InChIKeyNSPDIFFDXAQSHO-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.16
Rot. Bonds5

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

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid (PubChem CID 90465864) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid
PubChem CID90465864
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC(C)CCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H28N2O3/c1-15-4-9-21(17-5-7-18(8-6-17)24(27)28)26(13-15)14-20-19-10-11-25-23(19)16(2)12-22(20)29-3/h5-8,10-12,15,21,25H,4,9,13-14H2,1-3H3,(H,27,28)
InChIKeyNSPDIFFDXAQSHO-UHFFFAOYSA-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-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid?
The IUPAC name of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid (CID 90465864) is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC(C)CCC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid?
The InChIKey is NSPDIFFDXAQSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-15-4-9-21(17-5-7-18(8-6-17)24(27)28)26(13-15)14-20-19-10-11-25-23(19)16(2)12-22(20)29-3/h5-8,10-12,15,21,25H,4,9,13-14H2,1-3H3,(H,27,28).
What are the key properties of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid?
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-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-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-5-methylpiperidin-2-yl]benzoic acid is sourced from PubChem (CID 90465864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).