4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid

C25H30N2O3 — CID 90467624

IUPAC4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid
SMILESCCO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C25H30N2O3/c1-4-30-20-10-12-27(23(14-20)18-5-7-19(8-6-18)25(28)29)15-22-16(2)13-17(3)24-21(22)9-11-26-24/h5-9,11,13,20,23,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t20-,23-/m0/s1
InChIKeyNHSANTONQVVKKW-REWPJTCUSA-N
MW406.53 g/mol
LogP5.23
Rot. Bonds6

About 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid

4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid (PubChem CID 90467624) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid
PubChem CID90467624
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid
SMILESCCO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C25H30N2O3/c1-4-30-20-10-12-27(23(14-20)18-5-7-19(8-6-18)25(28)29)15-22-16(2)13-17(3)24-21(22)9-11-26-24/h5-9,11,13,20,23,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t20-,23-/m0/s1
InChIKeyNHSANTONQVVKKW-REWPJTCUSA-N
XLogP5.23
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid (CID 90467624) is 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid is CCO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid?
The InChIKey is NHSANTONQVVKKW-REWPJTCUSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-4-30-20-10-12-27(23(14-20)18-5-7-19(8-6-18)25(28)29)15-22-16(2)13-17(3)24-21(22)9-11-26-24/h5-9,11,13,20,23,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t20-,23-/m0/s1.
What are the key properties of 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid?
4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-ethoxypiperidin-2-yl]benzoic acid is sourced from PubChem (CID 90467624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).