(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C20H28N2O3 — CID 135115999

IUPAC(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2cccc3c2ccn3CC)C[C@H]1O
InChIInChI=1S/C20H28N2O3/c1-3-9-20(19(24)25)10-12-21(14-18(20)23)13-15-6-5-7-17-16(15)8-11-22(17)4-2/h5-8,11,18,23H,3-4,9-10,12-14H2,1-2H3,(H,24,25)/t18-,20+/m1/s1
InChIKeyINDGOELOYCYUEO-QUCCMNQESA-N
MW344.46 g/mol
LogP3.10
Rot. Bonds6

About (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135115999) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135115999
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2cccc3c2ccn3CC)C[C@H]1O
InChIInChI=1S/C20H28N2O3/c1-3-9-20(19(24)25)10-12-21(14-18(20)23)13-15-6-5-7-17-16(15)8-11-22(17)4-2/h5-8,11,18,23H,3-4,9-10,12-14H2,1-2H3,(H,24,25)/t18-,20+/m1/s1
InChIKeyINDGOELOYCYUEO-QUCCMNQESA-N
XLogP3.10
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 165424586
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194
(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 162626005
(2R)-4-[(1-ethylindol-4-yl)methyl]morpholine-2-carboxylic acid
CID 125435479
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460
(4R,5R)-7-[(1-ethylindol-4-yl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 165417589
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
(3R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135092042
(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135105447
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135115999) is (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(Cc2cccc3c2ccn3CC)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is INDGOELOYCYUEO-QUCCMNQESA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-9-20(19(24)25)10-12-21(14-18(20)23)13-15-6-5-7-17-16(15)8-11-22(17)4-2/h5-8,11,18,23H,3-4,9-10,12-14H2,1-2H3,(H,24,25)/t18-,20+/m1/s1.
What are the key properties of (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135115999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).