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

C26H32N2O4 — CID 90467896

IUPAC4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid
SMILESCCCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C26H32N2O4/c1-4-13-32-20-10-12-28(23(15-20)18-5-7-19(8-6-18)26(29)30)16-22-21-9-11-27-25(21)17(2)14-24(22)31-3/h5-9,11,14,20,23,27H,4,10,12-13,15-16H2,1-3H3,(H,29,30)/t20-,23-/m0/s1
InChIKeyPTJDUBVSNSKDOU-REWPJTCUSA-N
MW436.55 g/mol
LogP5.32
Rot. Bonds8

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

4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid (PubChem CID 90467896) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid
PubChem CID90467896
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid
SMILESCCCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C26H32N2O4/c1-4-13-32-20-10-12-28(23(15-20)18-5-7-19(8-6-18)26(29)30)16-22-21-9-11-27-25(21)17(2)14-24(22)31-3/h5-9,11,14,20,23,27H,4,10,12-13,15-16H2,1-3H3,(H,29,30)/t20-,23-/m0/s1
InChIKeyPTJDUBVSNSKDOU-REWPJTCUSA-N
XLogP5.32
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid (CID 90467896) is 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid is CCCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid?
The InChIKey is PTJDUBVSNSKDOU-REWPJTCUSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-4-13-32-20-10-12-28(23(15-20)18-5-7-19(8-6-18)26(29)30)16-22-21-9-11-27-25(21)17(2)14-24(22)31-3/h5-9,11,14,20,23,27H,4,10,12-13,15-16H2,1-3H3,(H,29,30)/t20-,23-/m0/s1.
What are the key properties of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid?
4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid has a molecular weight of 436.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-propoxypiperidin-2-yl]benzoic acid is sourced from PubChem (CID 90467896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).