(3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C24H28N2O3 — CID 135098096

IUPAC(3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCCn1ccc2cc(CN3CC[C@H](O)[C@@](Cc4ccccc4)(C(=O)O)C3)ccc21
InChIInChI=1S/C24H28N2O3/c1-2-26-13-10-20-14-19(8-9-21(20)26)16-25-12-11-22(27)24(17-25,23(28)29)15-18-6-4-3-5-7-18/h3-10,13-14,22,27H,2,11-12,15-17H2,1H3,(H,28,29)/t22-,24-/m0/s1
InChIKeyWFDPCKAIARKYHQ-UPVQGACJSA-N
MW392.50 g/mol
LogP3.54
Rot. Bonds6

About (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135098096) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135098096
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCCn1ccc2cc(CN3CC[C@H](O)[C@@](Cc4ccccc4)(C(=O)O)C3)ccc21
InChIInChI=1S/C24H28N2O3/c1-2-26-13-10-20-14-19(8-9-21(20)26)16-25-12-11-22(27)24(17-25,23(28)29)15-18-6-4-3-5-7-18/h3-10,13-14,22,27H,2,11-12,15-17H2,1H3,(H,28,29)/t22-,24-/m0/s1
InChIKeyWFDPCKAIARKYHQ-UPVQGACJSA-N
XLogP3.54
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid
CID 119553
5-(2-Methyl-3-(pyridin-3-yl)-1H-indol-1-yl)pentanoic acid
CID 9926621
LY-53857 free base
CID 3034814
LY108742
CID 13878027
8-Methyl-3-(1-methyl-1H-indol-5-yl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 9973664
1-(4-Carboxybutyl)-3-methyl-2-(3-pyridyl)indole
CID 15591372
3-[1-Phenyl-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 25052581
1-Phenyl-3-(phenylmethyl)-1H-indole-5-propanoic acid
CID 59317854
3-[1-(4-Fluorophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317915
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[3-[2-(4-fluorophenyl)ethyl]-1-phenylindol-5-yl]propanoic acid
CID 68518103
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(4-methylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68519109
2-[1-(2-Hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]acetic acid
CID 118726280

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 135098096) is (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid is CCn1ccc2cc(CN3CC[C@H](O)[C@@](Cc4ccccc4)(C(=O)O)C3)ccc21.
What is the InChIKey of (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is WFDPCKAIARKYHQ-UPVQGACJSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-2-26-13-10-20-14-19(8-9-21(20)26)16-25-12-11-22(27)24(17-25,23(28)29)15-18-6-4-3-5-7-18/h3-10,13-14,22,27H,2,11-12,15-17H2,1H3,(H,28,29)/t22-,24-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-1-[(1-ethylindol-5-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135098096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).