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

C25H30N2O3 — CID 90466446

IUPAC4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(C)(C)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-16-13-22(30-4)20(19-9-11-26-23(16)19)15-27-12-10-25(2,3)14-21(27)17-5-7-18(8-6-17)24(28)29/h5-9,11,13,21,26H,10,12,14-15H2,1-4H3,(H,28,29)
InChIKeyBJJYQBOFWNDASV-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.55
Rot. Bonds5

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

4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid (PubChem CID 90466446) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
PubChem CID90466446
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(C)(C)CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-16-13-22(30-4)20(19-9-11-26-23(16)19)15-27-12-10-25(2,3)14-21(27)17-5-7-18(8-6-17)24(28)29/h5-9,11,13,21,26H,10,12,14-15H2,1-4H3,(H,28,29)
InChIKeyBJJYQBOFWNDASV-UHFFFAOYSA-N
XLogP5.55
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.55
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]-4,4-dimethylpiperidin-2-yl]benzoic acid?
The IUPAC name of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid (CID 90466446) is 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC(C)(C)CC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid?
The InChIKey is BJJYQBOFWNDASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-16-13-22(30-4)20(19-9-11-26-23(16)19)15-27-12-10-25(2,3)14-21(27)17-5-7-18(8-6-17)24(28)29/h5-9,11,13,21,26H,10,12,14-15H2,1-4H3,(H,28,29).
What are the key properties of 4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid?
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.55, 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]-4,4-dimethylpiperidin-2-yl]benzoic acid is sourced from PubChem (CID 90466446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).