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

C26H30N2O3 — CID 90467756

IUPAC4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
SMILESCO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C26H30N2O3/c1-16-13-22(17-3-4-17)23(21-9-11-27-25(16)21)15-28-12-10-20(31-2)14-24(28)18-5-7-19(8-6-18)26(29)30/h5-9,11,13,17,20,24,27H,3-4,10,12,14-15H2,1-2H3,(H,29,30)/t20-,24-/m0/s1
InChIKeyCKPFEBYAYLCXDR-RDPSFJRHSA-N
MW418.54 g/mol
LogP5.40
Rot. Bonds6

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

4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid (PubChem CID 90467756) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
PubChem CID90467756
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
SMILESCO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C26H30N2O3/c1-16-13-22(17-3-4-17)23(21-9-11-27-25(16)21)15-28-12-10-20(31-2)14-24(28)18-5-7-19(8-6-18)26(29)30/h5-9,11,13,17,20,24,27H,3-4,10,12,14-15H2,1-2H3,(H,29,30)/t20-,24-/m0/s1
InChIKeyCKPFEBYAYLCXDR-RDPSFJRHSA-N
XLogP5.40
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid with MolForge

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Related Compounds

Iptacopan
CID 90467622
Carmoxirole
CID 57364
iptacopan hydrochloride anhydrous
CID 117823351
1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 9802187
1H-indole-3-carboxylic acid 1-(3-carboxy-propyl)-piperidin-4-ylmethyl ester
CID 53318069
US9682968, Example-25a (+)
CID 90466447
US9682968, Example-8
CID 90467346
US9682968, Example-21a
CID 117822706
ethyl 3-(pyridin-4-yl)-1H-indole-6-carboxylate
CID 44410730
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl cyclobutanecarboxylate;(Z)-but-2-enedioic acid
CID 44373313
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl cyclopropanecarboxylate;(Z)-but-2-enedioic acid
CID 44373481

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid (CID 90467756) is 4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid is CO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid?
The InChIKey is CKPFEBYAYLCXDR-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-16-13-22(17-3-4-17)23(21-9-11-27-25(16)21)15-28-12-10-20(31-2)14-24(28)18-5-7-19(8-6-18)26(29)30/h5-9,11,13,17,20,24,27H,3-4,10,12,14-15H2,1-2H3,(H,29,30)/t20-,24-/m0/s1.
What are the key properties of 4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid?
4-[(2S,4S)-1-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid has a molecular weight of 418.54 g/mol, XLogP of 5.40, 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-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid is sourced from PubChem (CID 90467756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).